Benzene, 1-Chloro-2,5-dimethoxy- (CED0179746)

Record Information

Version

1.0

Creation Date

2016-05-19 05:03:02 UTC

Update Date

2026-08-25 04:56:53 UTC

Accession Number

CHEM015764

Identification

Common Name

Benzene, 1-Chloro-2,5-dimethoxy-

Class

Small Molecule

Description

Benzene, 1-Chloro-2,5-dimethoxy- is an organic compound with the formula C8H9ClO2 and an average molecular weight of 172.61 g/mol. Benzene, 1-Chloro-2,5-dimethoxy- belongs to the methoxybenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has been identified in two recorded sources: drinking water and water supply, as well as emergency protective devices within electrical and electronic equipment. The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2CL-1,4DMB	MeSH

Chemical Formula

C₈H₉ClO₂

Average Molecular Mass

172.610 g/mol

Monoisotopic Mass

172.029 g/mol

CAS Registry Number

2100-42-7

IUPAC Name

2-chloro-1,4-dimethoxybenzene

Traditional Name

1,4-dimethoxy-2-chlorobenzene

SMILES

COC1=CC=C(OC)C(Cl)=C1

InChI Identifier

InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3

InChI Key

QMXZSRVFIWACJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

P-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.31 g/L	ALOGPS
logP	2.77	ALOGPS
logP	2.26	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.79 m³·mol⁻¹	ChemAxon
Polarizability	16.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00di-0900000000-3d11f31107e3b14412ba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-08798998bf65f409a68a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6x-5900000000-24569d7185f72fdb0a33	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-10a67d2157bb4e6fa3b4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-b7f6e4b57a143a2b5e27	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06yo-7900000000-9b8ef1b488dde1d59c94	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
1362.0	Log mg/kg	[770:2400]	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
520	Emergency Protective Devices	Electrical & Electronic Equipment	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	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	19.5402
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	15.1806
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	134.757
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	73.8789
Click to view 3D structure	Aryl hydrocarbon receptor	O02747	Oryctolagus cuniculus	Predicted (SEA)	3.26967
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	200.072
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	194.312
Click to view 3D structure	Dihydrofolate reductase	Q920D2	Rattus norvegicus	Predicted (SEA)	22.8098
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	171.346
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	153.597
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	79.6398
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	16.6597
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	17.2825
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	Q07422	Toxoplasma gondii	Predicted (SEA)	24.9118
Click to view 3D structure	Dihydrofolate reductase	P00374	Humans	Predicted (SEA)	29.5827
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	477.449
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	441.094
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	116.229
Click to view 3D structure	Tubulin polymerization-promoting protein	Q27957	Bos taurus	Predicted (SEA)	0.700643
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	498.235
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	221.247
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	945.557
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	58.4648
Click to view 3D structure	Broad substrate specificity ATP-binding cassette transporter ABCG2	Q9UNQ0	Humans	Predicted (SEA)	115.684
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	679.312