[5-amino-2-(4-chlorophenoxy)phenyl]methanol

• ChemBase ID: 43693
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1(c(Oc2ccc(Cl)cc2)ccc(c1)N)CO
• Canonical SMILES: OCc1cc(N)ccc1Oc1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClNO2/c14-10-1-4-12(5-2-10)17-13-6-3-11(15)7-9(13)8-16/h1-7,16H,8,15H2
• InChIKey: XCUAABHZMCGNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-amino-2-(4-chlorophenoxy)phenyl]methanol
• IUPAC Traditional name: [5-amino-2-(4-chlorophenoxy)phenyl]methanol
• Synonyms: [5-Amino-2-(4-chlorophenoxy)phenyl]methanol; [5-Amino-2-(4-chlorophenoxy)phenyl]methanol; 5-Amino-2-(4-chlorophenoxy)benzyl alcohol

Database IDs

• MDL Number: MFCD08689719
• PubChem SID: 162048456
• PubChem CID: 18526148

CALCULATED PROPERTIES

• Acid pKa: 14.764486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4703145
• LogD (pH = 7.4): 2.4811618
• Log P: 2.481302
• Molar Refractivity: 68.6199 cm^3
• Polarizability: 26.10976 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 130 °C; 129-130°C

Safety Information

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

Product Information

• Purity: >95%