3-fluoro-5-methoxybenzoic acid

• ChemBase ID: 54669
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: C(=O)(c1cc(cc(c1)OC)F)O
• Canonical SMILES: COc1cc(F)cc(c1)C(=O)O
• InChI: InChI=1S/C8H7FO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
• InChIKey: WUHJSLPINVJGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methoxybenzoic acid
• IUPAC Traditional name: 3-fluoro-5-methoxybenzoic acid
• Synonyms: 3-Fluoro-5-methoxybenzoic acid; 3-Fluoro-5-methoxybenzoic acid 98%

Database IDs

• CAS Number: 176548-72-4
• MDL Number: MFCD08235092
• PubChem SID: 162059432
• PubChem CID: 21942469

CALCULATED PROPERTIES

• Acid pKa: 3.5219057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35474548
• LogD (pH = 7.4): -1.7528677
• Log P: 1.6158594
• Molar Refractivity: 39.9938 cm^3
• Polarizability: 14.971529 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-133°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%