2-amino-6-chloro-3-fluorobenzoic acid

• ChemBase ID: 268760
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: c1(c(c(ccc1Cl)F)N)C(=O)O
• Canonical SMILES: OC(=O)c1c(Cl)ccc(c1N)F
• InChI: InChI=1S/C7H5ClFNO2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: WYADKQWQWFMCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-chloro-3-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-6-chloro-3-fluorobenzoic acid
• Synonyms: 2-amino-6-chloro-3-fluorobenzoic acid

Database IDs

• MDL Number: MFCD11183542
• PubChem SID: 164324670
• PubChem CID: 28881283

CALCULATED PROPERTIES

• Acid pKa: 3.3097258
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.02498516
• LogD (pH = 7.4): -1.2253739
• Log P: 2.1986494
• Molar Refractivity: 43.0358 cm^3
• Polarizability: 15.580745 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%