methyl 3-cyanobenzoate

• ChemBase ID: 69526
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: C(=O)(c1cc(ccc1)C#N)OC
• Canonical SMILES: COC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3
• InChIKey: XPBHWSMZTSSEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyanobenzoate
• IUPAC Traditional name: methyl 3-cyanobenzoate
• Synonyms: Methyl 3-cyanobenzoate; 3-Cyanobenzoic acid methyl ester

Database IDs

• CAS Number: 13531-48-1
• MDL Number: MFCD00220156
• PubChem SID: 162035252
• PubChem CID: 83554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.832819
• LogD (pH = 7.4): 1.832819
• Log P: 1.832819
• Molar Refractivity: 43.8049 cm^3
• Polarizability: 16.583096 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C; 59 - 61°C
• Hydrophobicity(logP): 1.544

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%