methyl 2-[4-(4-bromobut-1-yn-1-yl)phenyl]-2-methylpropanoate

• ChemBase ID: 162780
• Molecular Formular: C15H17BrO2
• Molecular Mass: 309.19828
• Monoisotopic Mass: 308.04119178
• SMILES: BrCCC#Cc1ccc(cc1)C(C(=O)OC)(C)C
• Canonical SMILES: BrCCC#Cc1ccc(cc1)C(C(=O)OC)(C)C
• InChI: InChI=1S/C15H17BrO2/c1-15(2,14(17)18-3)13-9-7-12(8-10-13)6-4-5-11-16/h7-10H,5,11H2,1-3H3
• InChIKey: ONDDMJMNTYUTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(4-bromobut-1-yn-1-yl)phenyl]-2-methylpropanoate
• IUPAC Traditional name: methyl 2-[4-(4-bromobut-1-yn-1-yl)phenyl]-2-methylpropanoate
• Synonyms: 4-(4-Bromo-1-butyn-1-yl)-α,α-dimethyl-benzeneacetic Acid Methyl Ester

Database IDs

• CAS Number: 1159977-16-8
• PubChem SID: 162256915
• PubChem CID: 46780887

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3911314
• LogD (pH = 7.4): 4.3911314
• Log P: 4.3911314
• Molar Refractivity: 74.4475 cm^3
• Polarizability: 29.195623 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Pale Brown Solid