3-fluoro-4-hydroxybenzoic acid

• ChemBase ID: 7488
• Molecular Formular: C7H5FO3
• Molecular Mass: 156.1112032
• Monoisotopic Mass: 156.02227224
• SMILES: c1c(c(cc(c1)C(=O)O)F)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)O
• InChI: InChI=1S/C7H5FO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
• InChIKey: IUSDEKNMCOUBEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-fluoro-4-hydroxybenzoic acid
• Synonyms: 4-Carboxy-2-fluorophenol; 3-Fluoro-4-hydroxybenzoic acid 98%; 3-Fluoro-4-hydroxybenzoic acid; 3-Fluoro-4-hydroxybenzoic acid; 3-氟-4-羟基苯甲酸

Database IDs

• CAS Number: 350-29-8
• MDL Number: MFCD00143161
• Beilstein Number: 2829823
• PubChem SID: 160970795; 24878786
• PubChem CID: 160456

CALCULATED PROPERTIES

• Acid pKa: 4.078123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.035041813
• LogD (pH = 7.4): -1.6665188
• Log P: 1.4699653
• Molar Refractivity: 35.5115 cm^3
• Polarizability: 13.100956 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158 °C(lit.); 157-159(dec.)°C; 157-159°C dec.

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: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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%; 98%
• Linear Formula: FC6H3(OH)CO2H

DETAILS

Sigma Aldrich - 544809

Packaging
1, 5 g in glass bottle