2-fluoro-4-hydroxybenzoic acid

• ChemBase ID: 12183
• Molecular Formular: C7H5FO3
• Molecular Mass: 156.1112032
• Monoisotopic Mass: 156.02227224
• SMILES: c1c(cc(c(c1)C(=O)O)F)O
• Canonical SMILES: Oc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C7H5FO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: NXWTWYULZRDBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-hydroxybenzoic acid
• IUPAC Traditional name: 2-fluoro-4-hydroxybenzoic acid
• Synonyms: 2-Fluoro-4-hydroxybenzoic acid

Database IDs

• CAS Number: 65145-13-3
• MDL Number: MFCD01310985
• PubChem SID: 160975490
• PubChem CID: 2783398

CALCULATED PROPERTIES

• Acid pKa: 3.629985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3966152
• LogD (pH = 7.4): -1.8756982
• Log P: 1.4699653
• Molar Refractivity: 35.5115 cm^3
• Polarizability: 13.101828 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-202°C; 202 - 204°C
• Hydrophobicity(logP): 1.369

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%