2,6-dichloro-3-fluorobenzoic acid

• ChemBase ID: 70693
• Molecular Formular: C7H3Cl2FO2
• Molecular Mass: 209.0019232
• Monoisotopic Mass: 207.94941292
• SMILES: C(=O)(c1c(c(ccc1Cl)F)Cl)O
• Canonical SMILES: OC(=O)c1c(Cl)ccc(c1Cl)F
• InChI: InChI=1S/C7H3Cl2FO2/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2H,(H,11,12)
• InChIKey: NMFMJSSFYLXQAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-fluorobenzoic acid
• IUPAC Traditional name: 2,6-dichloro-3-fluorobenzoic acid
• Synonyms: 2,6-Dichloro-3-fluorobenzoic acid; 2,6-Dichloro-5-fluorobenzoic acid

Database IDs

• CAS Number: 178813-78-0; 178817-78-0
• MDL Number: MFCD06658165
• PubChem SID: 162036406
• PubChem CID: 302625

CALCULATED PROPERTIES

• Acid pKa: 1.7757124
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33347565
• LogD (pH = 7.4): -0.5443715
• Log P: 2.98162
• Molar Refractivity: 43.1402 cm^3
• Polarizability: 16.433792 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%