methyl 2-(cyanomethoxy)benzoate

• ChemBase ID: 41277
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1ccc(c(c1)C(=O)OC)OCC#N
• Canonical SMILES: N#CCOc1ccccc1C(=O)OC
• InChI: InChI=1S/C10H9NO3/c1-13-10(12)8-4-2-3-5-9(8)14-7-6-11/h2-5H,7H2,1H3
• InChIKey: GMWTWTDYLCCEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(cyanomethoxy)benzoate
• IUPAC Traditional name: methyl 2-(cyanomethoxy)benzoate
• Synonyms: Methyl 2-(cyanomethoxy)benzenecarboxylate

Database IDs

• CAS Number: 1641-00-5
• MDL Number: MFCD01924694
• PubChem SID: 162046040
• PubChem CID: 1738250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3549837
• LogD (pH = 7.4): 1.3549837
• Log P: 1.3549837
• Molar Refractivity: 49.6104 cm^3
• Polarizability: 18.983084 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55 °C; 53-55°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%