2-cyano-6-fluorobenzoic acid

• ChemBase ID: 63547
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: c1(c(F)cccc1C#N)C(=O)O
• Canonical SMILES: N#Cc1cccc(c1C(=O)O)F
• InChI: InChI=1S/C8H4FNO2/c9-6-3-1-2-5(4-10)7(6)8(11)12/h1-3H,(H,11,12)
• InChIKey: KBJBENDDHRHXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-6-fluorobenzoic acid
• IUPAC Traditional name: 2-cyano-6-fluorobenzoic acid
• Synonyms: 2-Cyano-6-fluorobenzoic acid

Database IDs

• CAS Number: 887266-96-8
• MDL Number: MFCD07368776
• PubChem SID: 162029286
• PubChem CID: 2783395

CALCULATED PROPERTIES

• Acid pKa: 2.12514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5148462
• LogD (pH = 7.4): -1.892107
• Log P: 1.6296269
• Molar Refractivity: 39.2522 cm^3
• Polarizability: 14.282262 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%