5-fluoro-2-hydroxybenzoic acid

• ChemBase ID: 7181
• Molecular Formular: C7H5FO3
• Molecular Mass: 156.1112032
• Monoisotopic Mass: 156.02227224
• SMILES: Fc1ccc(c(c1)C(=O)O)O
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H5FO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: JWPRICQKUNODPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-fluoro-2-hydroxybenzoic acid
• Synonyms: 5-Fluoro-2-hydroxybenzoic acid; 5-Fluorosalicylic acid; 5-Fluorosalicylic acid; 2-Carboxy-4-fluorophenol; 5-Fluoro-2-hydroxybenzoic acid 97%; 5-Fluoro-2-hydroxybenzoic acid; 5-Fluorosalicylic acid; 5-氟-2-羟基苯甲酸; 5-氟水杨酸

Database IDs

• CAS Number: 345-16-4
• EC Number: 206-455-3
• MDL Number: MFCD00002456
• Beilstein Number: 2209120
• PubChem SID: 24849252; 160970488; 24871054
• PubChem CID: 67658

CALCULATED PROPERTIES

• Acid pKa: 2.4322538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8193117
• LogD (pH = 7.4): -1.3939574
• Log P: 2.1199653
• Molar Refractivity: 35.5115 cm^3
• Polarizability: 13.10301 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light brown
• Melting Point: 177-179 °C(lit.); 177-179°C; 177-180 °C; 178 - 179°C; 178-182°C
• Hydrophobicity(logP): 2.463

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95%; 97%; 98%
• Grade: purum
• Linear Formula: FC6H3-2-(OH)CO2H

DETAILS

Sigma Aldrich - 152706

Packaging
1, 5 g in glass bottle