methyl 4-fluoro-2-hydroxybenzoate

• ChemBase ID: 70190
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: C(=O)(c1c(cc(cc1)F)O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1O)F
• InChI: InChI=1S/C8H7FO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
• InChIKey: WPWUDDDJTIZBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-2-hydroxybenzoate
• IUPAC Traditional name: methyl 4-fluoro-2-hydroxybenzoate
• Synonyms: 4-Fluorosalicylic acid methyl ester; Methyl 4-fluoro-2-hydroxybenzoate; Methyl 4-fluorosalicylate; Methyl 4-fluoro-2-hydroxybenzoate; Methyl 4-fluorosalicylate; Methyl 4-fluoro-2-hydroxybenzoate 98%; 4-氟水杨酸甲酯

Database IDs

• CAS Number: 392-04-1
• EC Number: 000-000-0
• MDL Number: MFCD02093965
• Beilstein Number: 2087920
• PubChem SID: 162035913
• PubChem CID: 2775386

CALCULATED PROPERTIES

• Acid pKa: 8.714297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4655967
• LogD (pH = 7.4): 2.445475
• Log P: 2.4658594
• Molar Refractivity: 40.2806 cm^3
• Polarizability: 15.138915 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C; 38-40°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%; 98+%