2-chloro-2-methylpropanoyl chloride (CED0176651)

Record Information

Version

1.0

Creation Date

2016-06-03 10:38:24 UTC

Update Date

2026-08-22 17:48:12 UTC

Accession Number

CHEM043149

Identification

Common Name

2-chloro-2-methylpropanoyl chloride

Class

Small Molecule

Description

2-chloro-2-methylpropanoyl chloride is an organohalogen compound with the formula C4H6Cl2O and an average molecular weight of 140.99 g/mol. 2-chloro-2-methylpropanoyl chloride belongs to the acyl chlorides, a subclass of acyl halides within the organic compounds. This substance has been found in or released from one recorded source, specifically drinking water and water supply. 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

C₄H₆Cl₂O

Average Molecular Mass

140.990 g/mol

Monoisotopic Mass

139.980 g/mol

CAS Registry Number

13222-26-9

IUPAC Name

2-chloro-2-methylpropanoyl chloride

Traditional Name

2-chloro-2-methylpropanoyl chloride

SMILES

CC(C)(Cl)C(Cl)=O

InChI Identifier

InChI=1S/C4H6Cl2O/c1-4(2,6)3(5)7/h1-2H3

InChI Key

DTZKVZKYSZUBAG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Acyl halides

Sub Class

Acyl chlorides

Direct Parent

Acyl chlorides

Alternative Parents

Substituents

Acyl chloride
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Carbonyl group
Alkyl halide
Alkyl chloride
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	1.05 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.85	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	-9.5	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	30.46 m³·mol⁻¹	ChemAxon
Polarizability	12.12 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	splash10-0006-0900000000-b42b3736983d0857eb13	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-e6eac073aed21ae5903d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054o-9200000000-4be71f7818be164806b1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-df16ab82f9d93ea91fb1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-95e71ca707b81daf40ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udr-3900000000-b7107ef1e550ff3626cd	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
917.0	Log mg/kg	[520:1600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
115	Drinking water	Drinking water & water supply	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available
739	Inks	Paper, pulp & fiber products	Not Available
744	Water, Wastewater, & Sewage Treatment	Wastewater, sanitation & biosolids	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	Type IV secretion-like conjugative transfer relaxase protein TraI	B1LRJ1	Escherichia coli (strain SMS-3-5 / SECEC)	Predicted (SEA)	0.0778492
Click to view 3D structure	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	2.56902
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	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	5823.36
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)	5290.32
Click to view 3D structure	Fatty acid-binding protein, liver	P02692	Rattus norvegicus	Predicted (SEA)	898.769
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	6993.04
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	67.8067
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	6772.18
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	6682.19
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	72.6333
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	2806.31
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	2637.53
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	6568.92
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	1303.35
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	84.6221
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7755.26
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7071.43
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	6493.71
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	7022.16
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	6956.14
Click to view 3D structure	Photosystem II protein D1	P06402	Marchantia polymorpha	Predicted (SEA)	1057.19
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	96.533
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	6844.27