methyl 2-(5-amino-4-chloro-2-methylphenoxy)acetate

• ChemBase ID: 275654
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1c(c(cc(c1N)Cl)C)OCC(=O)OC
• Canonical SMILES: Cc1cc(Cl)c(cc1OCC(=O)OC)N
• InChI: InChI=1S/C10H12ClNO3/c1-6-3-7(11)8(12)4-9(6)15-5-10(13)14-2/h3-4H,5,12H2,1-2H3
• InChIKey: VOVXYPRNCCAWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-amino-4-chloro-2-methylphenoxy)acetate
• IUPAC Traditional name: methyl 2-(5-amino-4-chloro-2-methylphenoxy)acetate
• Synonyms: methyl 2-(5-amino-4-chloro-2-methylphenoxy)acetate

Database IDs

• MDL Number: MFCD19686234
• PubChem SID: 164331564
• PubChem CID: 54593800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7272079
• LogD (pH = 7.4): 1.7279822
• Log P: 1.727992
• Molar Refractivity: 57.9213 cm^3
• Polarizability: 22.132359 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.046

Product Information

• Purity: 95%