methyl 3-cyano-4-fluorobenzoate

• ChemBase ID: 67500
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: C(=O)(c1cc(c(cc1)F)C#N)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C#N)F
• InChI: InChI=1S/C9H6FNO2/c1-13-9(12)6-2-3-8(10)7(4-6)5-11/h2-4H,1H3
• InChIKey: UCOJKDQJOVWXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-4-fluorobenzoate
• IUPAC Traditional name: methyl 3-cyano-4-fluorobenzoate
• Synonyms: Methyl 3-cyano-4-fluorobenzoate; 2-Fluoro-5-(methoxycarbonyl)benzonitrile; Methyl 3-cyano-4-fluorobenzoate 98+%

Database IDs

• CAS Number: 676602-31-6
• MDL Number: MFCD06203915
• PubChem SID: 162033235
• PubChem CID: 45790123

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: 16.326757 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91°C
• Flash Point: >110°C

Safety Information

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

Product Information

• Purity: 95+%; 98%