2,3-difluoro-5-hydroxybenzoic acid

• ChemBase ID: 296928
• Molecular Formular: C7H4F2O3
• Molecular Mass: 174.1016664
• Monoisotopic Mass: 174.01285043
• SMILES: c1c(cc(c(c1C(=O)O)F)F)O
• Canonical SMILES: Oc1cc(F)c(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H4F2O3/c8-5-2-3(10)1-4(6(5)9)7(11)12/h1-2,10H,(H,11,12)
• InChIKey: UHGVHUUHCKECKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-5-hydroxybenzoic acid
• IUPAC Traditional name: 2,3-difluoro-5-hydroxybenzoic acid
• Synonyms: 2,3-Difluoro-5-hydroxybenzoic acid; 2,3-二氟-5-羟基苯甲酸

Database IDs

• CAS Number: 749230-51-1
• MDL Number: MFCD08704572
• PubChem SID: 180682459
• PubChem CID: 26596765

CALCULATED PROPERTIES

• Acid pKa: 2.7393074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0809653
• LogD (pH = 7.4): -1.9240378
• Log P: 1.6126673
• Molar Refractivity: 35.7279 cm^3
• Polarizability: 12.986746 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184°C

Safety Information

• 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: P280G-P305+P351+P338

Product Information

• Purity: 99%