2-fluoro-6-methylbenzoic acid

• ChemBase ID: 66703
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)(c1c(cccc1C)F)O
• Canonical SMILES: OC(=O)c1c(C)cccc1F
• InChI: InChI=1S/C8H7FO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: WELNSIYTQJSNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methylbenzoic acid
• IUPAC Traditional name: 2-fluoro-6-methylbenzoic acid
• Synonyms: 2-Fluoro-6-methylbenzoic acid 98%; 2-Fluoro-6-methylbenzoic acid

Database IDs

• CAS Number: 90259-27-1
• MDL Number: MFCD06658162
• PubChem SID: 162032440
• PubChem CID: 13478132

CALCULATED PROPERTIES

• Acid pKa: 3.2077968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.016986242
• LogD (pH = 7.4): -1.1571093
• Log P: 2.286952
• Molar Refractivity: 38.5718 cm^3
• Polarizability: 14.156859 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C; 119-124°C
• Hydrophobicity(logP): 1.965

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%