4-fluoro-2-hydroxybenzoic acid

• ChemBase ID: 10010
• Molecular Formular: C7H5FO3
• Molecular Mass: 156.1112032
• Monoisotopic Mass: 156.02227224
• SMILES: c1c(cc(c(c1)C(=O)O)O)F
• Canonical SMILES: Fc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C7H5FO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
• InChIKey: TTZOLDXHOCCNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-fluoro-2-hydroxybenzoic acid
• Synonyms: 4-Fluorosalicylic acid; 4-Fluoro-2-hydroxybenzoic acid; 4-Fluorosalicylic acid; 4-Fluoro-2-hydroxybenzoic acid 99%; 4-Fluoro-2-hydroxybenzoic acid; 4-氟水杨酸

Database IDs

• CAS Number: 345-29-9
• EC Number: 206-459-5
• MDL Number: MFCD00153168
• Beilstein Number: 2209124
• PubChem SID: 24879393; 160973317
• PubChem CID: 67661

CALCULATED PROPERTIES

• Acid pKa: 2.9311192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40495706
• LogD (pH = 7.4): -1.3622726
• Log P: 2.1199653
• Molar Refractivity: 35.5115 cm^3
• Polarizability: 13.102475 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 °C (dec.)(lit.); 183-185°C; 186-190°C; 191°C
• Hydrophobicity(logP): 2.338

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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: 95%; 96%; 97%; 98%; 99%
• Linear Formula: FC6H3(OH)CO2H

DETAILS

Sigma Aldrich - 554332

Packaging
1 g in glass bottle