Propanoyl bromide, 2-bromo-2-methyl- (CED0174458)

Record Information

Version

1.0

Creation Date

2016-05-19 03:29:41 UTC

Update Date

2026-08-22 17:42:43 UTC

Accession Number

CHEM010889

Identification

Common Name

Propanoyl bromide, 2-bromo-2-methyl-

Class

Small Molecule

Description

Propanoyl bromide, 2-bromo-2-methyl- is an organic compound with the formula $\text{C}_4\text{H}_6\text{Br}_2\text{O}$ and an average molecular weight of 229.90 g/mol. Propanoyl bromide, 2-bromo-2-methyl- belongs to the acyl bromides, a subclass of acyl halides within the organic compounds. It is further classified under the superclass of organohalogen compounds. The substance has been identified in or released from nine recorded sources. These sources include electrical and electronic equipment, specifically antennas, auxiliary devices, communication cables or conductors, power cables, and radio transmission systems. It is also found in building and construction materials, including ceilings, ladders, stairs, and ramps. Additionally, it has been recorded in drinking water and water supply systems. Regarding human or environmental interaction, the recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₆Br₂O

Average Molecular Mass

229.899 g/mol

Monoisotopic Mass

227.879 g/mol

CAS Registry Number

20769-85-1

IUPAC Name

2-bromo-2-methylpropanoyl bromide

Traditional Name

2-bromo-2-methylpropanoyl bromide

SMILES

CC(C)(Br)C(Br)=O

InChI Identifier

InChI=1S/C4H6Br2O/c1-4(2,6)3(5)7/h1-2H3

InChI Key

YOCIJWAHRAJQFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl bromides. These are organic compounds containing the functional group -CO-Br.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Acyl halides

Sub Class

Acyl bromides

Direct Parent

Acyl bromides

Alternative Parents

Substituents

Acyl bromide
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organobromide
Carbonyl group
Alkyl halide
Alkyl bromide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.14 g/L	ALOGPS
logP	2.25	ALOGPS
logP	2.18	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-9.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.04 m³·mol⁻¹	ChemAxon
Polarizability	14.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-e3f4f677d43736a6c5e0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-8040b1f16848d4c4d8cf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01qa-1940000000-4bc867f93820665a0849	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-c9b027705884e07db23a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0290000000-44ae5d4eb4e13618a5da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0950000000-20deccee8d12ad49b143	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
773.0	Log mg/kg	[430:1400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
495	Ceilings	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
630	Toys	Recreation & sports surfaces	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	13.0008
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	5216.83
Click to view 3D structure	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	2.56902
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	25.9238
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	209.025
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	5222.52
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	5360.54
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	5189.58
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	4793.02
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	5297.95
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	Oryctolagus cuniculus	Predicted (SEA)	59.0097
Click to view 3D structure	Liver carboxylesterase 1	P12337	Oryctolagus cuniculus	Predicted (SEA)	169.633
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7656.47
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	7495.56
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	Q4QKG6	Haemophilus influenzae (strain 86-028NP)	Predicted (SEA)	234.871
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	7326.94
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	1281.09
Click to view 3D structure	Isocitrate lyase	Q9P8Q7	Candida albicans	Predicted (SEA)	37.8347
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	1722.18
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	5414.96
Click to view 3D structure	Fatty acid-binding protein, liver	P02692	Rattus norvegicus	Predicted (SEA)	640.31
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	4560.1
Click to view 3D structure	Succinyl-diaminopimelate desuccinylase	P44514	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	22.2649
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	5268.06
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	6228.17