2,4-dichlorobenzonitrile

• ChemBase ID: 52368
• Molecular Formular: C7H3Cl2N
• Molecular Mass: 172.01142
• Monoisotopic Mass: 170.96425446
• SMILES: C(#N)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: N#Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H3Cl2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
• InChIKey: GRUHREVRSOOQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorobenzonitrile
• IUPAC Traditional name: 2,4-dichlorobenzonitrile
• Synonyms: 2,4-Dichlorobenzonitrile; 2,4-Dichlorobenzonitrile 97%; 2,4-Dichlorobenzonitrile; 2,4-二氯苯甲腈

Database IDs

• CAS Number: 6574-98-7
• EC Number: 229-493-2
• MDL Number: MFCD00016373
• Beilstein Number: 637738
• PubChem SID: 162057131
• PubChem CID: 81050

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0374312
• LogD (pH = 7.4): 3.0374312
• Log P: 3.0374312
• Molar Refractivity: 41.3892 cm^3
• Polarizability: 15.954176 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61°C; 58-60°C; 61 - 63°C; 61°C
• Hydrophobicity(logP): 2.871

Safety Information

• Storage Warning: Irritant/Toxic; TOXIC
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 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: 95%; 97%; 98%