6-Nitro-2-toluonitrile

HCID 74669CAS 1885-76-3

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Basic information

Standard SMILES: Cc1cccc([N+](=O)[O-])c1C#N
InChIKey: BOTPDHNZLRJZOO-UHFFFAOYSA-N
Molecular formula: C8H6N2O2
Average molar mass: 162.15 g/mol
Monoisotopic mass: 162.04292743

Names & identifiers

Preferred name: 6-Nitro-2-toluonitrile
IUPAC: 2-methyl-6-nitrobenzonitrile
English name: 2-Methyl-6-nitrobenzonitrile
Molecular formula: C8H6N2O2
Molecular weight: 162.15

Names & synonyms

2-Methyl-6-nitrobenzonitrile1885-76-36-Nitro-2-toluonitrileBenzonitrile, 2-methyl-6-nitro-GT87Y8H8FYDTXSID90172205EINECS 217-553-0RefChem:544080DTXCID1094696217-553-06-Nitro-o-tolunitrileMFCD00007266

Show more names

2-Methyl-6-nitrobenzonitrile>2-Methyl-6-nitrobenzonitrile 98%2-methyl-6-nitro-benzenecarbonitrile2-methyl-6-nitrobenzene-1-carbonitrile2-methyl-6-nitrobenzonitrile(SALTDATA: FREE)2-METHYL-6-NITROBENZONITRILE ISO 9001：2015 REACH

2-Cyano-3-methylnitrobenzene2-Methyl-6-nitro-benzonitrile2-cyano-3-nitrotolueneSCHEMBL700631BOTPDHNZLRJZOO-UHFFFAOYSA-AKOS006222742AE-562/43459835FT-0633895

Database identifiers

CAS: 1885-76-3
PubChem CID: 74669
DTXSID: DTXSID90172205
UNII: GT87Y8H8FY
EC Number: 217-553-0
Nikkaji: J199.708D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 225

Physicochemical properties

Melting point: 108 · 108-110 °C (lit.)
Boiling point: 326.2 · 326.2±30.0 °C(Predicted)
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: Light orange to Yellow to Green
InChI: 1S/C8H6N2O2/c1-6-3-2-4-8(10(11)12)7(6)5-9/h2-4H,1H3
InChIKey: BOTPDHNZLRJZOO-UHFFFAOYSA-N
SMILES: Cc1cccc(c1C#N)[N+]([O-])=O
FDA UNII: 87 Y8H8FY · GT87Y8H8FY
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

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 40 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: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2926907090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses2-Methyl-6-nitrobenzonitrile was used in the synthesis of 5-arylthiomethyl-2,4-diaminoquinazolines. It was also used as starting reagent in the microwave assisted synthesis of 8-amino-2-methyl-3,4-dihydroisoquinolin-1-one.