2-chloro-6-methoxybenzonitrile

• ChemBase ID: 66998
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: C(#N)c1c(cccc1OC)Cl
• Canonical SMILES: COc1cccc(c1C#N)Cl
• InChI: InChI=1S/C8H6ClNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
• InChIKey: YRGCKBHUZNQXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxybenzonitrile
• IUPAC Traditional name: 2-chloro-6-methoxybenzonitrile
• Synonyms: 6-Chloro-o-anisonitrile; 2-Methoxy-6-chlorobenzonitrile; 2-Chloro-6-methoxybenzonitrile

Database IDs

• CAS Number: 6575-10-6; 6575/10/6
• MDL Number: MFCD00019743
• PubChem SID: 162032734
• PubChem CID: 81055

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: 16.580626 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 115-117°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%