2,4-dichloro-6-methylbenzonitrile

• ChemBase ID: 86931
• Molecular Formular: C8H5Cl2N
• Molecular Mass: 186.038
• Monoisotopic Mass: 184.97990453
• SMILES: N#Cc1c(cc(cc1C)Cl)Cl
• Canonical SMILES: N#Cc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C8H5Cl2N/c1-5-2-6(9)3-8(10)7(5)4-11/h2-3H,1H3
• InChIKey: NFPYAMXNKNDVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-methylbenzonitrile
• IUPAC Traditional name: 2,4-dichloro-6-methylbenzonitrile
• Synonyms: 2,4-dichloro-6-methylbenzonitrile; 4,6-Dichloro-o-tolunitrile; 2,4-Dichloro-6-methylbenzonitrile; 2,4-二氯-6-甲基苯甲腈

Database IDs

• CAS Number: 175277-98-2
• EC Number: 000-000-0
• MDL Number: MFCD00052865
• Beilstein Number: 3249214
• PubChem SID: 162074047
• PubChem CID: 2800965

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5508528
• LogD (pH = 7.4): 3.5508528
• Log P: 3.5508528
• Molar Refractivity: 46.4304 cm^3
• Polarizability: 17.710297 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%