5-chloro-2-methylbenzonitrile

• ChemBase ID: 7219
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: C(#N)c1c(ccc(c1)Cl)C
• Canonical SMILES: N#Cc1cc(Cl)ccc1C
• InChI: InChI=1S/C8H6ClN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
• InChIKey: HFBZPKYQUFLCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylbenzonitrile
• IUPAC Traditional name: 5-chloro-2-methylbenzonitrile
• Synonyms: 5-Chloro-2-methylbenzonitrile; 5-Amino-o-toluic acid; 5-Chloro-2-methylbenzonitrile; 5-氯-2-甲基腈苯

Database IDs

• CAS Number: 50712-70-4
• MDL Number: MFCD00045599
• PubChem SID: 160970526
• PubChem CID: 142743

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: 15.783129 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C; 43-47 °C
• Boiling Point: 86°C/3mm
• Flash Point: 108 °C; 226.4 °F
• Hydrophobicity(logP): 2.927

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: ClC6H3(CH3)CN

DETAILS

Sigma Aldrich - 696358

Packaging
5, 25 g in glass bottle