3,4-difluoro-2-hydroxybenzoic acid

• ChemBase ID: 99803
• Molecular Formular: C7H4F2O3
• Molecular Mass: 174.1016664
• Monoisotopic Mass: 174.01285043
• SMILES: O=C(c1c(c(c(cc1)F)F)O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1O)F)F
• InChI: InChI=1S/C7H4F2O3/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2,10H,(H,11,12)
• InChIKey: GWOOBUWKTOCYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-2-hydroxybenzoic acid
• IUPAC Traditional name: 3,4-difluoro-2-hydroxybenzoic acid
• Synonyms: 3,4-Difluorosalicylic acid; 3,4-Difluoro-2-hydroxybenzoic acid 98%; 3,4-Difluoro-2-hydroxybenzoic acid; 3,4-Difluorosalicylic acid; 3,4-Difluoro-2-hydroxybenzoic acid; 3,4-二氟水杨酸

Database IDs

• CAS Number: 189283-51-0
• MDL Number: MFCD03428564
• PubChem SID: 162086051
• PubChem CID: 2758286

CALCULATED PROPERTIES

• Acid pKa: 2.635469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.517735
• LogD (pH = 7.4): -1.2677658
• Log P: 2.2626672
• Molar Refractivity: 35.7279 cm^3
• Polarizability: 12.987247 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°C; 177-179°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%