1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol

• ChemBase ID: 17107
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: c1(cc(c(cc1)Cl)C)OCC(CN)O
• Canonical SMILES: NCC(COc1ccc(c(c1)C)Cl)O
• InChI: InChI=1S/C10H14ClNO2/c1-7-4-9(2-3-10(7)11)14-6-8(13)5-12/h2-4,8,13H,5-6,12H2,1H3
• InChIKey: GRDZVACAKYVZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol
• Synonyms: 1-amino-3-(4-chloro-3-methylphenoxy)propan-2-ol; 1-Amino-3-(4-chloro-3-methyl-phenoxy)-propan-2-ol

Database IDs

• CAS Number: 71954-32-0
• MDL Number: MFCD04444357
• PubChem SID: 160980414
• PubChem CID: 3387132

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.461739
• LogD (pH = 7.4): -0.38714844
• Log P: 1.5057218
• Molar Refractivity: 56.2795 cm^3
• Polarizability: 22.309856 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.095948

PROPERTIES

Physical Property

• Partition Coefficient: 1.298

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%