methyl 3-cyano-5-fluorobenzoate

• ChemBase ID: 296730
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: COC(=O)c1cc(cc(c1)F)C#N
• Canonical SMILES: COC(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C9H6FNO2/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-4H,1H3
• InChIKey: YZDWAFGKJVAXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyano-5-fluorobenzoate
• IUPAC Traditional name: methyl 3-cyano-5-fluorobenzoate
• Synonyms: 3-Cyano-5-fluorobenzoic acid methyl ester; Methyl 3-cyano-5-fluorobenzoate; 3-氰基-5-氟苯甲酸甲酯

Database IDs

• CAS Number: 886732-29-2
• MDL Number: MFCD08688582
• PubChem SID: 180682261
• PubChem CID: 26597287

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: 16.32625 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 98%