2-amino-5-(4-chlorophenoxy)benzoic acid

• ChemBase ID: 281121
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1(C(=O)O)c(ccc(c1)Oc1ccc(Cl)cc1)N
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C13H10ClNO3/c14-8-1-3-9(4-2-8)18-10-5-6-12(15)11(7-10)13(16)17/h1-7H,15H2,(H,16,17)
• InChIKey: ANAJELSXTNMAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(4-chlorophenoxy)benzoic acid
• IUPAC Traditional name: 2-amino-5-(4-chlorophenoxy)benzoic acid
• Synonyms: 2-amino-5-(4-chlorophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD12896432
• PubChem SID: 180666652
• PubChem CID: 14233439

CALCULATED PROPERTIES

• Acid pKa: 4.6314135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4577649
• LogD (pH = 7.4): 0.7111744
• Log P: 3.5562346
• Molar Refractivity: 69.0602 cm^3
• Polarizability: 26.01394 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 4.019

Product Information

• Purity: 95%