2-chloro-4-methoxybenzonitrile

• ChemBase ID: 86095
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: N#Cc1ccc(cc1Cl)OC
• Canonical SMILES: COc1ccc(c(c1)Cl)C#N
• InChI: InChI=1S/C8H6ClNO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
• InChIKey: YLKLNODUMSCTIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxybenzonitrile
• IUPAC Traditional name: 2-chloro-4-methoxybenzonitrile
• Synonyms: 3-Chloro-4-cyanoanisole; 2-Chloro-4-methoxybenzonitrile

Database IDs

• CAS Number: 127666-99-3
• MDL Number: MFCD00156133
• PubChem SID: 162073211
• PubChem CID: 14710938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2757154
• LogD (pH = 7.4): 2.2757154
• Log P: 2.2757154
• Molar Refractivity: 43.0476 cm^3
• Polarizability: 16.578543 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%