3-cyano-5-fluorobenzoic acid

• ChemBase ID: 13800
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: C(=O)(c1cc(cc(c1)F)C#N)O
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)O
• InChI: InChI=1S/C8H4FNO2/c9-7-2-5(4-10)1-6(3-7)8(11)12/h1-3H,(H,11,12)
• InChIKey: HADZSOZVTCEMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-5-fluorobenzoic acid
• IUPAC Traditional name: 3-cyano-5-fluorobenzoic acid
• Synonyms: 3-Cyano-5-fluorobenzoic acid; 3-Carboxy-5-fluorobenzonitrile; 3-Cyano-5-fluorobenzoic acid 98%

Database IDs

• CAS Number: 327056-74-6
• MDL Number: MFCD05663717
• PubChem SID: 160977107
• PubChem CID: 2757963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30503756
• LogD (pH = 7.4): -1.7272093
• Log P: 1.6296269
• Molar Refractivity: 39.2522 cm^3
• Acid pKa: 3.55923
• Polarizability: 14.27834 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-173°C; 172-173°C

Safety Information

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

Product Information

• Purity: 98%