2-fluoro-5-(hydroxymethyl)benzoic acid

• ChemBase ID: 54868
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: c1(C(=O)O)c(ccc(c1)CO)F
• Canonical SMILES: OCc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C8H7FO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,10H,4H2,(H,11,12)
• InChIKey: IYKWCHKBOKMSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(hydroxymethyl)benzoic acid
• IUPAC Traditional name: 2-fluoro-5-(hydroxymethyl)benzoic acid
• Synonyms: 2-Fluoro-5-(hydroxymethyl)benzoic acid; 2-Fluoro-5-methoxybenzoic acid; 2-氟-5-甲氧基苯甲酸

Database IDs

• CAS Number: 481075-38-1; 367-83-9
• MDL Number: MFCD00272566; MFCD01862001
• PubChem SID: 162059631
• PubChem CID: 2774491

CALCULATED PROPERTIES

• Acid pKa: 3.246716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.227115
• LogD (pH = 7.4): -2.4306722
• Log P: 1.0061809
• Molar Refractivity: 40.3465 cm^3
• Polarizability: 14.915685 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 207 °C; 204-207°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: >93%; >95%; 97+%