methyl 2-chloro-2-(3-cyanophenyl)acetate

• ChemBase ID: 235681
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: C(=O)(C(c1cc(C#N)ccc1)Cl)OC
• Canonical SMILES: COC(=O)C(c1cccc(c1)C#N)Cl
• InChI: InChI=1S/C10H8ClNO2/c1-14-10(13)9(11)8-4-2-3-7(5-8)6-12/h2-5,9H,1H3
• InChIKey: ANUJRPHRZIUHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-2-(3-cyanophenyl)acetate
• IUPAC Traditional name: methyl 2-chloro-2-(3-cyanophenyl)acetate
• Synonyms: methyl 2-chloro-2-(3-cyanophenyl)acetate

Database IDs

• MDL Number: MFCD20441224
• PubChem SID: 164291591
• PubChem CID: 54857284

CALCULATED PROPERTIES

• Acid pKa: 18.929438
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2524178
• LogD (pH = 7.4): 2.2524178
• Log P: 2.2524178
• Molar Refractivity: 52.2455 cm^3
• Polarizability: 20.307482 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%