3-amino-5-chloro-2-hydroxyphenyl benzoate

• ChemBase ID: 51128
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1(c(c(cc(c1)Cl)N)O)OC(=O)c1ccccc1
• Canonical SMILES: Clc1cc(OC(=O)c2ccccc2)c(c(c1)N)O
• InChI: InChI=1S/C13H10ClNO3/c14-9-6-10(15)12(16)11(7-9)18-13(17)8-4-2-1-3-5-8/h1-7,16H,15H2
• InChIKey: SCMOAEXVSLTKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chloro-2-hydroxyphenyl benzoate
• IUPAC Traditional name: 3-amino-5-chloro-2-hydroxyphenyl benzoate
• Synonyms: 3-amino-5-chloro-2-hydroxyphenyl benzenecarboxylate; 3-Amino-5-chloro-2-hydroxyphenyl-benzenecarboxylate; 3-(Benzoyloxy)-5-chloro-2-hydroxyaniline; 3-Amino-5-chloro-2-hydroxyphenyl benzoate 95+%; 2-Amino-6-(benzoyloxy)-4-chlorophenol

Database IDs

• MDL Number: MFCD16140259
• PubChem SID: 162055891
• PubChem CID: 49757505

CALCULATED PROPERTIES

• Acid pKa: 10.560031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7549152
• LogD (pH = 7.4): 3.755919
• Log P: 3.7562346
• Molar Refractivity: 69.347 cm^3
• Polarizability: 26.120857 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170 °C; 169-170°C

Safety Information

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

Product Information

• Purity: >95%