3-fluoro-5-hydroxy-4-methylbenzoic acid

• ChemBase ID: 287777
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: O=C(O)c1cc(O)c(C)c(F)c1
• Canonical SMILES: OC(=O)c1cc(O)c(c(c1)F)C
• InChI: InChI=1S/C8H7FO3/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3,10H,1H3,(H,11,12)
• InChIKey: CSCBQQVCMNHQEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-hydroxy-4-methylbenzoic acid
• IUPAC Traditional name: 3-fluoro-5-hydroxy-4-methylbenzoic acid
• Synonyms: 3-Fluoro-5-hydroxy-4-methylbenzoic acid; 3-Fluoro-4-Methyl-5-hydroxybenzoic acid

Database IDs

• CAS Number: 887267-08-5
• MDL Number: MFCD07772031
• PubChem SID: 180673308
• PubChem CID: 40468257

CALCULATED PROPERTIES

• Acid pKa: 3.7804368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26217362
• LogD (pH = 7.4): -1.2977368
• Log P: 1.9833868
• Molar Refractivity: 40.5527 cm^3
• Polarizability: 14.838987 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%