2-(3-chlorophenyl)-2-methoxyacetonitrile

• ChemBase ID: 283280
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: N#CC(c1cc(Cl)ccc1)OC
• Canonical SMILES: COC(c1cccc(c1)Cl)C#N
• InChI: InChI=1S/C9H8ClNO/c1-12-9(6-11)7-3-2-4-8(10)5-7/h2-5,9H,1H3
• InChIKey: CLENLXLQGXISLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-2-methoxyacetonitrile
• IUPAC Traditional name: 2-(3-chlorophenyl)-2-methoxyacetonitrile
• Synonyms: 2-(3-chlorophenyl)-2-methoxyacetonitrile

Database IDs

• MDL Number: MFCD20501970
• PubChem SID: 180668811
• PubChem CID: 54595705

CALCULATED PROPERTIES

• Acid pKa: 14.667471
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2009556
• LogD (pH = 7.4): 2.2009556
• Log P: 2.2009556
• Molar Refractivity: 47.2391 cm^3
• Polarizability: 18.256557 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%