2-amino-4-chloro-5-fluorobenzoic acid

• ChemBase ID: 288932
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: O=C(O)c1cc(F)c(Cl)cc1N
• Canonical SMILES: OC(=O)c1cc(F)c(cc1N)Cl
• InChI: InChI=1S/C7H5ClFNO2/c8-4-2-6(10)3(7(11)12)1-5(4)9/h1-2H,10H2,(H,11,12)
• InChIKey: NGCSJYVKMMNJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-5-fluorobenzoic acid
• IUPAC Traditional name: 2-amino-4-chloro-5-fluorobenzoic acid
• Synonyms: 2-Amino-4-chloro-5-fluorobenzoic acid

Database IDs

• CAS Number: 108288-16-0
• MDL Number: MFCD05664859
• PubChem SID: 180674463
• PubChem CID: 14668145

CALCULATED PROPERTIES

• Acid pKa: 4.4224925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0673155
• LogD (pH = 7.4): -0.687868
• Log P: 2.1986494
• Molar Refractivity: 43.0358 cm^3
• Polarizability: 15.592683 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%