3-Methyl-4-nitrobenzonitrile

HCID 2801434CAS 96784-54-2

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(C#N)ccc1[N+](=O)[O-]
InChIKey: IHVNKSXTJZNBQA-UHFFFAOYSA-N
Molecular formula: C8H6N2O2
Average molar mass: 162.15 g/mol
Monoisotopic mass: 162.04292743

Names & identifiers

Preferred name: 3-Methyl-4-nitrobenzonitrile
IUPAC: 3-methyl-4-nitrobenzonitrile
English name: 3-Methyl-4-nitrobenzonitrile
Molecular formula: C8H6N2O2
Molecular weight: 162.15

Names & synonyms

3-Methyl-4-nitrobenzonitrile96784-54-2IHVNKSXTJZNBQA-UHFFFAOYSA-DTXSID70384248RefChem:94771DTXCID90335272619-245-5IHVNKSXTJZNBQA-UHFFFAOYSA-NInChI=1/C8H6N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,1H3Benzonitrile, 3-methyl-4-nitro-MFCD000176154-Nitro-m-tolunitrile

Show more names

-METHYL-4-NITROBENZO4-Nitro-3-methylbenzonitrile3-Methyl-4-nitrobenzonitrile 97%5-Cyano-2-nitrotoluene, 4-Nitro-m-tolunitrile5-Cyano-2-nitrotoluene, 4-Cyano-2-methylnitrobenzene

3-Methyl-4-nitro-benzonitrile3-methyl-4-nitrobenzenecarbonitrile5-Cyano-2-nitrotolueneSCHEMBL1026558SCHEMBL16953147SBB058367TD1024AKOS006229595

Database identifiers

CAS: 96784-54-2
PubChem CID: 2801434
DTXSID: DTXSID70384248
EC Number: 619-245-5
Nikkaji: J267.485H

Properties

Computed structural properties

XLogP: 2.6
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: 81 · 81-83°C
Boiling point: 322.2 · 322.2±30.0 °C(Predicted)
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: White to light brown Solid
Water Solubility: Insoluble in water
BRN: 2443778 · 2443778
CAS DataBase Reference: 96784 · 96784-54-2(CAS DataBase Reference)
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
Hazard Codes: T,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39-45-36
RIDADR: 3439 · 3439
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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.