methyl 4-(cyanomethoxy)benzoate

• ChemBase ID: 250902
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N#CCOc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)OCC#N
• InChI: InChI=1S/C10H9NO3/c1-13-10(12)8-2-4-9(5-3-8)14-7-6-11/h2-5H,7H2,1H3
• InChIKey: ISLSUSBRICMLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(cyanomethoxy)benzoate
• IUPAC Traditional name: methyl 4-(cyanomethoxy)benzoate
• Synonyms: methyl 4-(cyanomethoxy)benzoate

Database IDs

• MDL Number: MFCD03848000
• PubChem SID: 164306812
• PubChem CID: 594916

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: 18.9804 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.27

Product Information

• Purity: 95%