methyl 2-fluoro-6-hydroxybenzoate

• ChemBase ID: 8297
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1ccc(c(c1F)C(=O)OC)O
• Canonical SMILES: COC(=O)c1c(O)cccc1F
• InChI: InChI=1S/C8H7FO3/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,10H,1H3
• InChIKey: ZSIIFQFGYNHHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-6-hydroxybenzoate
• IUPAC Traditional name: methyl 2-fluoro-6-hydroxybenzoate
• Synonyms: Methyl 6-fluorosalicylate; 3-Fluoro-2-(methoxycarbonyl)phenol; Methyl 2-fluoro-6-hydroxybenzoate 98%; Methyl 6-fluorosalicylate

Database IDs

• CAS Number: 72373-81-0
• MDL Number: MFCD00153207
• PubChem SID: 160971604
• PubChem CID: 2775402

CALCULATED PROPERTIES

• Acid pKa: 8.926137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.465698
• LogD (pH = 7.4): 2.453225
• Log P: 2.4658594
• Molar Refractivity: 40.2806 cm^3
• Polarizability: 15.140802 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-60°C/0.3mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 98%