3-amino-5-chloro-2-fluorobenzoic acid

• ChemBase ID: 285122
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: c1(c(c(cc(c1)Cl)N)F)C(=O)O
• Canonical SMILES: Clc1cc(N)c(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H5ClFNO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)
• InChIKey: FNLVVZVIPNSULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloro-2-fluorobenzoic acid
• IUPAC Traditional name: 3-amino-5-chloro-2-fluorobenzoic acid
• Synonyms: 3-amino-5-chloro-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD17276592
• PubChem SID: 180670653
• PubChem CID: 63023499

CALCULATED PROPERTIES

• Acid pKa: 3.8122768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1431721
• LogD (pH = 7.4): -1.708753
• Log P: 1.5486494
• Molar Refractivity: 43.0358 cm^3
• Polarizability: 15.563255 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%