3-(chloromethyl)benzonitrile

• ChemBase ID: 38366
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: c1cc(cc(c1)C#N)CCl
• Canonical SMILES: ClCc1cccc(c1)C#N
• InChI: InChI=1S/C8H6ClN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
• InChIKey: WRXVOTDGLNPNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)benzonitrile
• IUPAC Traditional name: 3-(chloromethyl)benzonitrile
• Synonyms: 3-Cyanobenzyl chloride; 3-(Chloromethyl)benzonitrile; 3-(chloromethyl)benzonitrile

Database IDs

• CAS Number: 64407-07-4
• MDL Number: MFCD02684191
• PubChem SID: 161001673
• PubChem CID: 522126

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.416584
• LogD (pH = 7.4): 2.416584
• Log P: 2.416584
• Molar Refractivity: 41.6465 cm^3
• Polarizability: 15.810372 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-71 °C; 68 - 70°C
• Hydrophobicity(logP): 2.137

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6ClN

DETAILS

Sigma Aldrich - 734950

Packaging
1 g in glass bottle