methyl 2-cyanobenzoate

• ChemBase ID: 7870
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1ccc(c(c1)C(=O)OC)C#N
• Canonical SMILES: COC(=O)c1ccccc1C#N
• InChI: InChI=1S/C9H7NO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,1H3
• InChIKey: RAMPDACRJWTXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyanobenzoate
• IUPAC Traditional name: methyl 2-cyanobenzoate
• Synonyms: METHYL-2-CYANO BENZOATE; 2-(Methoxycarbonyl)benzonitrile; Methyl 2-cyanobenzoate

Database IDs

• CAS Number: 6587-24-2
• MDL Number: MFCD00016376
• PubChem SID: 160971177
• PubChem CID: 582554

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: 16.585995 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C; 47-49°C; 49-51°C; 50°C
• Boiling Point: 108°C/1mm; 98-100°C/0.2mm
• Hydrophobicity(logP): 1.544

Safety Information

• Storage Warning: Harmful; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 95%; 99%

DETAILS

MP Biomedicals - 05222101

MP Biomedicals Rare Chemical collection