2-fluoro-6-hydroxybenzoic acid

• ChemBase ID: 7674
• Molecular Formular: C7H5FO3
• Molecular Mass: 156.1112032
• Monoisotopic Mass: 156.02227224
• SMILES: c1ccc(c(c1O)C(=O)O)F
• Canonical SMILES: OC(=O)c1c(O)cccc1F
• InChI: InChI=1S/C7H5FO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: BCEKGWWLVKXZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-hydroxybenzoic acid
• IUPAC Traditional name: 2-fluoro-6-hydroxybenzoic acid
• Synonyms: 2-Fluoro-6-hydroxybenzoic acid; 6-Fluoro-2-hydroxybenzoic acid; 6-Fluorosalicylic acid; 6-Fluorosalicylic acid; 2-Carboxy-3-fluorophenol; 2-Fluoro-6-hydroxybenzoic acid 97%; 2-Fluoro-6-hydroxybenzoic acid; 6-氟水杨酸; 2-氟-6-羟基苯甲酸; 6-氟水杨酸

Database IDs

• CAS Number: 67531-86-6
• EC Number: 000-000-0
• MDL Number: MFCD00052179
• Beilstein Number: 7111497
• PubChem SID: 24868281; 160970981
• PubChem CID: 586777

CALCULATED PROPERTIES

• Acid pKa: 2.026079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0799568
• LogD (pH = 7.4): -1.4033358
• Log P: 2.1199653
• Molar Refractivity: 35.5115 cm^3
• Polarizability: 13.104318 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C; 159-161°C; 159-163 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Linear Formula: FC6H3(OH)CO2H

DETAILS

Sigma Aldrich - 446505

Packaging
1 g in glass bottle