2-Methyl-4-nitrobenzonitrile

HCID 4346367

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Basic information

CAS: 89001-53-6
Standard SMILES: Cc1cc([N+](=O)[O-])ccc1C#N
InChIKey: RNTFKDBRMXYEPR-UHFFFAOYSA-N
Molecular formula: C8H6N2O2
Average molar mass: 162.15 g/mol
Monoisotopic mass: 162.04292744

Names & identifiers

Preferred name: 2-Methyl-4-nitrobenzonitrile
IUPAC: 2-methyl-4-nitrobenzonitrile
English name: 2-METHYL-4-NITROBENZONITRILE 98
Molecular formula: C8H6N2O2
Molecular weight: 162.15

Names & synonyms

2-Methyl-4-nitrobenzonitrile89001-53-6DTXSID60402182RefChem:263417DTXCID90353037628-087-62-methyl-4-nitro-benzonitrileMFCD03095378Benzonitrile, 2-methyl-4-nitro-SCHEMBL12327892-methyl-4-nitrobenzenecarbonitrile2-Methyl-4-nitrobenzonitrile, 98%

Show more names

4-Cyano-3-methylnitrobenzene2-Methyl-4-nitrobenzenenitrile2-METHYL-4-NITROBENZONITRILE 982-Methyl-4-nitrobenzonitrile 98%4-NITRO-2-METHYLPHENYLACETONITRILE

CL8892AKOS015889429CS-W016119SB39652AC-26100AS-10271M2965EN300-79610

Database identifiers

CAS: 89001-53-6
PubChem CID: 4346367
DTXSID: DTXSID60402182
ChEMBL: CHEMBL2022893
EC Number: 628-087-6

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: 100 · 100-103 °C(lit.)
Boiling point: 329.6 · 329.6±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: White to Light yellow to Light orange
InChI: 1S/C8H6N2O2/c1-6-4-8(10(11)12)3-2-7(6)5-9/h2-4H,1H3
InChIKey: RNTFKDBRMXYEPR-UHFFFAOYSA-N
SMILES: Cc1cc(ccc1C#N)[N+]([O-])=O
CAS DataBase Reference: 89001 · 89001-53-6
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.