methyl 4-cyano-3-fluorobenzoate

• ChemBase ID: 180000
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: C(=O)(c1cc(c(cc1)C#N)F)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)C#N
• InChI: InChI=1S/C9H6FNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,1H3
• InChIKey: AHJLHWRWDRCIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-cyano-3-fluorobenzoate
• IUPAC Traditional name: methyl 4-cyano-3-fluorobenzoate
• Synonyms: Methyl 4-cyano-3-fluorobenzoate

Database IDs

• CAS Number: 268734-34-5
• PubChem SID: 164235910
• PubChem CID: 17965941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9755208
• LogD (pH = 7.4): 1.9755208
• Log P: 1.9755208
• Molar Refractivity: 44.0213 cm^3
• Polarizability: 16.327633 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%