2-(4-aminophenoxy)benzoic acid

• ChemBase ID: 42264
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1(C(=O)O)c(Oc2ccc(N)cc2)cccc1
• Canonical SMILES: Nc1ccc(cc1)Oc1ccccc1C(=O)O
• InChI: InChI=1S/C13H11NO3/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h1-8H,14H2,(H,15,16)
• InChIKey: QHUNNXCUJKOGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)benzoic acid
• IUPAC Traditional name: 2-(4-aminophenoxy)benzoic acid
• Synonyms: 2-(4-Aminophenoxy)benzenecarboxylic acid; 4-(2-Carboxyphenoxy)aniline; 4-Amino-2'-carboxydiphenyl ether; 2-(4-Aminophenoxy)benzoic acid

Database IDs

• CAS Number: 67724-03-2
• MDL Number: MFCD06659583
• PubChem SID: 162047027
• PubChem CID: 2764338

CALCULATED PROPERTIES

• Acid pKa: 3.3810577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4445499
• LogD (pH = 7.4): -1.0175151
• Log P: 1.38067
• Molar Refractivity: 64.2554 cm^3
• Polarizability: 24.122295 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%