4-(chloromethyl)benzonitrile

• ChemBase ID: 121863
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: N#Cc1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C#N
• InChI: InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
• InChIKey: LOQLDQJTSMKBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)benzonitrile
• IUPAC Traditional name: 4-(chloromethyl)benzonitrile
• Synonyms: 4-(chloromethyl)benzonitrile; alpha-Chloro-p-tolunitrile; α-Chloro-p-tolunitrile; 4-Cyanobenzyl chloride; 4-(Chloromethyl)benzonitrile; 4-氰基氯苄; 对氰基氯苄; 4-(氯甲基)苯甲腈

Database IDs

• CAS Number: 874-86-2
• EC Number: 212-869-5
• MDL Number: MFCD00019761
• Beilstein Number: 742357
• PubChem SID: 162216216
• PubChem CID: 70127

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: 15.810321 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C

Safety Information

• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2923
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34; 22-34
• Safety Statements: 26-36/37/39-45; 9-20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: ≥97.0%; ≥97.0% (HPLC); 97.0-103.0% (T); 98+%
• Empirical Formula (Hill Notation): C8H6ClN

DETAILS

Sigma Aldrich - 726397

Packaging
10, 50 g in glass bottle