ContaminantDB: Benzene, 1-(chloromethyl)-4-nitro-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:34:52 UTC

Update Date

2016-11-09 01:09:17 UTC

Accession Number

CHEM004106

Identification

Common Name

Benzene, 1-(chloromethyl)-4-nitro-

Class

Small Molecule

Description

A C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Chloromethyl)nitrobenzene	ChEBI
4-Nitrobenzyl chloride	ChEBI
alpha-Chloro-4-nitrotoluene	ChEBI
alpha-Chloro-p-nitrotoluene	ChEBI
p-(Chloromethyl)nitrobenzene	ChEBI
a-Chloro-4-nitrotoluene	Generator
Α-chloro-4-nitrotoluene	Generator
a-Chloro-p-nitrotoluene	Generator
Α-chloro-p-nitrotoluene	Generator
Para-nitrobenzyl chloride	MeSH
p-Nitrobenzyl chloride	MeSH

Chemical Formula

C₇H₆ClNO₂

Average Molecular Mass

171.580 g/mol

Monoisotopic Mass

171.009 g/mol

CAS Registry Number

100-14-1

IUPAC Name

1-(chloromethyl)-4-nitrobenzene

Traditional Name

1-(chloromethyl)-4-nitrobenzene

SMILES

ClCC1=CC=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

InChI Key

KGCNHWXDPDPSBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Benzyl halide
Benzyl chloride
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organochloride
Organopnictogen compound
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:87406 )
benzyl chlorides (CHEBI:87406 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.12 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.25 m³·mol⁻¹	ChemAxon
Polarizability	15.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-232b3c169b44630c9b64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-0900000000-3709ccd605c063023e0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01r6-1900000000-128f0c7d849a7ad0d136	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-1633415b20a3a5d63073	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-ade8473ec69410299573	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-024i-2900000000-3b5088afcf2dfcd86c16	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

87406

PubChem Compound ID

7482

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12710888

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23132563

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23803552

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=3011800

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6358331

6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6392873

Benzene, 1-(chloromethyl)-4-nitro- (CHEM004106)

Structure for CHEM004106: Benzene, 1-(chloromethyl)-4-nitro-