methyl 2-amino-2-(4-chlorophenyl)acetate hydrochloride

• ChemBase ID: 40892
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: C(=O)(C(N)c1ccc(cc1)Cl)OC.Cl
• Canonical SMILES: COC(=O)C(c1ccc(cc1)Cl)N.Cl
• InChI: InChI=1S/C9H10ClNO2.ClH/c1-13-9(12)8(11)6-2-4-7(10)5-3-6;/h2-5,8H,11H2,1H3;1H
• InChIKey: SLFXIBKUZFTNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(4-chlorophenyl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-amino-2-(4-chlorophenyl)acetate hydrochloride
• Synonyms: Methyl 2-amino-2-(4-chlorophenyl)acetate hydrochloride

Database IDs

• CAS Number: 42718-19-4
• MDL Number: MFCD00196831
• PubChem SID: 162045655
• PubChem CID: 12803949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37061384
• LogD (pH = 7.4): 1.4688234
• Log P: 1.5388926
• Molar Refractivity: 49.9352 cm^3
• Polarizability: 20.023363 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C; 199 - 202 °C; 199-202°C
• Hydrophobicity(logP): 1.49

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%