2-chloro-3,6-difluoro-4-hydroxybenzoic acid

• ChemBase ID: 44832
• Molecular Formular: C7H3ClF2O3
• Molecular Mass: 208.5467264
• Monoisotopic Mass: 207.97387808
• SMILES: c1(c(c(c(cc1F)O)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c(F)cc(c(c1Cl)F)O
• InChI: InChI=1S/C7H3ClF2O3/c8-5-4(7(12)13)2(9)1-3(11)6(5)10/h1,11H,(H,12,13)
• InChIKey: WNZHHCPIHPCXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,6-difluoro-4-hydroxybenzoic acid
• IUPAC Traditional name: 2-chloro-3,6-difluoro-4-hydroxybenzoic acid
• Synonyms: 2-Chloro-3,6-difluoro-4-hydroxybenzenecarboxylic acid; 2-Chloro-3,6-difluoro-4-hydroxybenzenecarboxylic acid; 2-Chloro-3,6-difluoro-4-hydroxybenzoic acid

Database IDs

• CAS Number: 749230-42-0
• MDL Number: MFCD12025951
• PubChem SID: 162049595
• PubChem CID: 45588460

CALCULATED PROPERTIES

• Acid pKa: 2.3528934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7863832
• LogD (pH = 7.4): -1.6510537
• Log P: 2.216712
• Molar Refractivity: 40.5327 cm^3
• Polarizability: 15.045689 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%