3-chloro-2-methylbenzonitrile

• ChemBase ID: 7223
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: C(#N)c1c(C)c(Cl)ccc1
• Canonical SMILES: N#Cc1cccc(c1C)Cl
• InChI: InChI=1S/C8H6ClN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
• InChIKey: FKFZTNLSUJCIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methylbenzonitrile
• IUPAC Traditional name: 3-chloro-2-methylbenzonitrile
• Synonyms: 2-Chloro-6-cyanotoluene; 3-Chloro-o-tolunitrile; 3-Chloro-2-methylbenzonitrile; 3-Chloro-2-methylbenzonitrile; 3-氯-2-甲基苯甲腈

Database IDs

• CAS Number: 54454-12-5
• MDL Number: MFCD00045598
• Beilstein Number: 2613370
• PubChem SID: 160970530
• PubChem CID: 521508

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.946808
• LogD (pH = 7.4): 2.946808
• Log P: 2.946808
• Molar Refractivity: 41.6256 cm^3
• Polarizability: 15.785883 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-23°C; 20-23°C; 21-23°C
• Boiling Point: 120°C/22mm; 120°C/22mm
• Refractive Index: 1.5530

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%; 98%