methyl 2-(4-chlorophenyl)-2-methylpropanoate

• ChemBase ID: 44780
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: C(C(=O)OC)(c1ccc(cc1)Cl)(C)C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C11H13ClO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3
• InChIKey: CDZJDEOJHDQJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-chlorophenyl)-2-methylpropanoate
• IUPAC Traditional name: methyl 2-(4-chlorophenyl)-2-methylpropanoate
• Synonyms: Methyl 2-(4-chlorophenyl)-2-methylpropionate; Methyl 2-(4-chlorophenyl)-2-methylpropanoate

Database IDs

• CAS Number: 57225-86-2
• MDL Number: MFCD09865030
• PubChem SID: 162049543
• PubChem CID: 22709436

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4599335
• LogD (pH = 7.4): 3.4599335
• Log P: 3.4599335
• Molar Refractivity: 56.015 cm^3
• Polarizability: 22.165916 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%