2-Chloro-3-nitrotoluene

HCID 77591CAS 3970-40-9

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Basic information

Standard SMILES: Cc1cccc([N+](=O)[O-])c1Cl
InChIKey: XTSGZXRUCAWXKY-UHFFFAOYSA-N
Molecular formula: C7H6ClNO2
Average molar mass: 171.58 g/mol
Monoisotopic mass: 171.00870611

Names & identifiers

Preferred name: 2-Chloro-3-nitrotoluene
IUPAC: 2-chloro-1-methyl-3-nitrobenzene
English name: 2-CHLORO-3-NITROTOLUENE
Molecular formula: C7H6ClNO2
Molecular weight: 171.58

Names & synonyms

2-Chloro-3-nitrotoluene3970-40-92-chloro-1-methyl-3-nitrobenzene2-Chloro-3-methylnitrobenzeneBenzene, 2-chloro-1-methyl-3-nitro-4D4MB5FE9PDTXSID90192786EINECS 223-591-9NSC 87550NSC-87550RefChem:468737DTXCID30115277

Show more names

2-Chloro-3-nit2-CHLORO-3-NITROTOLU2-Cloro-3-nitrotoluene2-Chloro-3-nitrotolune3-Nitro 2-Chloro toluene2-CHLORO-3-NITROTOLUENE 98%

223-591-92-Chloro-3-Nitro TolueneMFCD001346532-Chloro-1-methyl-3-nitro-benzenePS-5584AJ-797/43492847ChloronitrotolueneNSC87550

Database identifiers

CAS: 3970-40-9
PubChem CID: 77591
DTXSID: DTXSID90192786
UNII: 4D4MB5FE9P
EC Number: 223-591-9
Nikkaji: J141.338D

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Physicochemical properties

Melting point: 21 °C · 21 °C (lit.)
Boiling point: 147 °C/25 · 147 °C/25 mmHg (lit.)
Density: 1.298 g/mL · 1.298 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.557(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: powder to lump to clear liquid
color: White or Colorless to Yellow
InChI: InChI=1S/C7H6ClNO2/c1-5-3-2-4-6(7(5)8)9(10)11/h2-4H,1H3
InChIKey: XTSGZXRUCAWXKY-UHFFFAOYSA-N
SMILES: C1(C)=CC=CC([N+]([O-])=O)=C1Cl
CAS DataBase Reference: 3970 · 3970-40-9(CAS DataBase Reference)
FDA UNII: 4 D4MB5FE9P · 4D4MB5FE9P
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H400
Precautionary statements: 273 · P273
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn,N
Risk Statements: 22 · 22-50
Safety Statements: 61 · 61
RIDADR: 2433 · UN 2433 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29049090 · 29049090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2433 6.1/PG 3
hs_code: 29049090
risk_code: 22-50
Signal word: Warning
Symbol(GHS): GHS07,GHS09
hazard_code: Xn,N
safety_code: 61
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements: H302-H400
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1
Precautionary statements: P273

Chemistry & industry

Applications

Uses2-Chloro-3-nitrotoluene is an aryl halide that can be transformed into arenethiols by reacting with sodium sulphide, sodium hydrogen sulphide or disodium disulphide.