methyl 2-chloro-2-(3,5-dichlorophenyl)acetate

• ChemBase ID: 239063
• Molecular Formular: C9H7Cl3O2
• Molecular Mass: 253.50968
• Monoisotopic Mass: 251.9511625
• SMILES: c1(C(C(=O)OC)Cl)cc(cc(c1)Cl)Cl
• Canonical SMILES: COC(=O)C(c1cc(Cl)cc(c1)Cl)Cl
• InChI: InChI=1S/C9H7Cl3O2/c1-14-9(13)8(12)5-2-6(10)4-7(11)3-5/h2-4,8H,1H3
• InChIKey: RUMPZVZHBSXPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-2-(3,5-dichlorophenyl)acetate
• IUPAC Traditional name: methyl 2-chloro-2-(3,5-dichlorophenyl)acetate
• Synonyms: methyl 2-chloro-2-(3,5-dichlorophenyl)acetate

Database IDs

• MDL Number: MFCD16694253
• PubChem SID: 164294973
• PubChem CID: 59974913

CALCULATED PROPERTIES

• Acid pKa: 18.606329
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.604411
• LogD (pH = 7.4): 3.604411
• Log P: 3.604411
• Molar Refractivity: 56.1335 cm^3
• Polarizability: 22.333313 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 3.559

Product Information

• Purity: 95%