methyl 2-(4-bromophenyl)-2-(2H3)methyl(2H3)propanoate

• ChemBase ID: 173416
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: c1c(ccc(c1)C(C(=O)OC)(C)C)Br
• Canonical SMILES: COC(=O)C(c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3
• InChIKey: JTYDXPPFLQSEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromophenyl)-2-(^2H₃)methyl(^2H₃)propanoate
• IUPAC Traditional name: methyl 2-(4-bromophenyl)-2-(^2H₃)methyl(^2H₃)propanoate
• Synonyms: Methyl 2-(4-Bromophenyl)-2-methylpropanoate-d6; 2-(4-Bromophenyl)-2-methylpropionic Acid Methyl Ester-d6; Methyl 2-(4-Bromophenyl)-2,2-di-(methyl-d3)acetate

Database IDs

• CAS Number: 1185004-76-5
• PubChem SID: 164229326
• PubChem CID: 45039768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6246414
• LogD (pH = 7.4): 3.6246414
• Log P: 3.6246414
• Molar Refractivity: 58.833 cm^3
• Polarizability: 23.083717 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Hexane
• Apperance: Colourless Oil

Safety Information

• Storage Warning: Unstable to Aqueous Base