2,6-Dichloro-3-nitrotoluene

HCID 97155CAS 29682-46-0

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1c(Cl)ccc([N+](=O)[O-])c1Cl
InChIKey: WBNZUUIFTPNYRN-UHFFFAOYSA-N
Molecular formula: C7H5Cl2NO2
Average molar mass: 206.02 g/mol
Monoisotopic mass: 204.96973376

Names & identifiers

Preferred name: 2,6-Dichloro-3-nitrotoluene
IUPAC: 1,3-dichloro-2-methyl-4-nitrobenzene
English name: 2,6-DICHLORO-3-NITROTOLUENE
Molecular formula: C7H5Cl2NO2
Molecular weight: 206.03

Names & synonyms

2,6-Dichloro-3-nitrotoluene29682-46-01,3-Dichloro-2-methyl-4-nitrobenzeneBenzene, 1,3-dichloro-2-methyl-4-nitro-KL434G8AU8WBNZUUIFTPNYRN-UHFFFAOYSA-DTXSID00183842EINECS 249-776-4NSC-102503NSC 102503TOLUENE, 2,6-DICHLORO-3-NITRO-RefChem:83161

Show more names

2,6-Dichloro-3-nitrotoluene>2,6-Dichloro-3-nitrotoluene,99%2,4-dichloro-3-methylnitrobenzene2,6-DICHLORO-3-NITROTOLUENE, 99% ** SEE1,3-Dichloro-2-methyl-4-nitrobenzene - [D94407]

DTXCID40106333249-776-4InChI=1/C7H5Cl2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3WBNZUUIFTPNYRN-UHFFFAOYSA-NMFCD00024185AKOS0032978961,3-dichloro-2-methyl-4-nitro-benzeneCS-0167959

Database identifiers

CAS: 29682-46-0
PubChem CID: 97155
DTXSID: DTXSID00183842
UNII: KL434G8AU8
EC Number: 249-776-4
Nikkaji: J88.622J

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 183

Physicochemical properties

Melting point: 53 · 53-56 °C (lit.)
Boiling point: 293.8 · 293.8±35.0 °C(Predicted)
Density: 1.4062 · 1.4062 (rough estimate)
refractive index: 1.61 · 1.6100 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Store at room temperature
form: powder to crystal
color: Light orange to Yellow to Green
Water Solubility: Insoluble in water.
BRN: 2259855 · 2259855
InChI: 1S/C7H5Cl2NO2/c1-4-5(8)2-3-6(7(4)9)10(11)12/h2-3H,1H3
InChIKey: WBNZUUIFTPNYRN-UHFFFAOYSA-N
SMILES: Cc1c(Cl)ccc(c1Cl)[N+]([O-])=O
CAS DataBase Reference: 29682 · 29682-46-0(CAS DataBase Reference)
FDA UNII: 434 G8AU8 · KL434G8AU8
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
HS Code: 29049095 · 29049095
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29049095
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xn
safety_code: 37/39-26
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H312-H315-H319-H331-H335
Precautionary statements: P261-P280-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses2,6-Dichloro-3-nitrotoluene, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.