3-chlorobenzonitrile

• ChemBase ID: 90265
• Molecular Formular: C7H4ClN
• Molecular Mass: 137.56636
• Monoisotopic Mass: 137.00322681
• SMILES: N#Cc1cc(ccc1)Cl
• Canonical SMILES: N#Cc1cccc(c1)Cl
• InChI: InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H
• InChIKey: WBUOVKBZJOIOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorobenzonitrile
• IUPAC Traditional name: 3-chlorobenzonitrile
• Synonyms: 3-Chlorobenzonitrile; m-Chlorobenzonitrile; 3-chlorobenzonitrile; 3-Chlorobenzonitrile 99%; 3-Cyanochlorobenzene; 3-氯苯甲腈

Database IDs

• CAS Number: 766-84-7
• EC Number: 212-172-6
• MDL Number: MFCD00001798
• Beilstein Number: 1906694
• PubChem SID: 24892494; 162077097
• PubChem CID: 13015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4333866
• LogD (pH = 7.4): 2.4333866
• Log P: 2.4333866
• Molar Refractivity: 36.5844 cm^3
• Polarizability: 14.022968 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40 °C; 38-40 °C(lit.); 39 - 42°C; 39-41°C; 39-42°C
• Boiling Point: 94°C/10mm; 94°C/10mm
• Flash Point: 206.6 °F; 97 °C; 97°C(206°F)
• Density: 1.14
• Hydrophobicity(logP): 2.288

Safety Information

• Storage Warning: Irritant
• RTECS: DI2600000
• European Hazard Symbols: X
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22-36-52/53
• Safety Statements: 26-36/37-61
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H319-H402-H412
• GHS Precautionary statements: P280H-P273-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 99%
• Grade: purum
• Impurities: ~2% 2-chlorobenzonitrile
• Linear Formula: ClC6H4CN

DETAILS

Sigma Aldrich - C24809

Packaging
10, 50 g in glass bottle