methyl 2-(4-amino-2-chlorophenoxy)acetate

• ChemBase ID: 240965
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1(cc(N)ccc1OCC(=O)OC)Cl
• Canonical SMILES: COC(=O)COc1ccc(cc1Cl)N
• InChI: InChI=1S/C9H10ClNO3/c1-13-9(12)5-14-8-3-2-6(11)4-7(8)10/h2-4H,5,11H2,1H3
• InChIKey: GQAZDIURYMTMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-amino-2-chlorophenoxy)acetate
• IUPAC Traditional name: methyl 2-(4-amino-2-chlorophenoxy)acetate
• Synonyms: methyl 2-(4-amino-2-chlorophenoxy)acetate

Database IDs

• MDL Number: MFCD09939014
• PubChem SID: 164296875
• PubChem CID: 24700057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1934719
• LogD (pH = 7.4): 1.2142985
• Log P: 1.2145706
• Molar Refractivity: 52.8801 cm^3
• Polarizability: 20.40147 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.317

Product Information

• Purity: 95%