methyl 3-(4-bromophenyl)butanoate

• ChemBase ID: 241272
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: C(=O)(CC(c1ccc(cc1)Br)C)OC
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)Br)C
• InChI: InChI=1S/C11H13BrO2/c1-8(7-11(13)14-2)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
• InChIKey: PUJGRHDQMSUGGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-bromophenyl)butanoate
• IUPAC Traditional name: methyl 3-(4-bromophenyl)butanoate
• Synonyms: methyl 3-(4-bromophenyl)butanoate

Database IDs

• MDL Number: MFCD16330770
• PubChem SID: 164297182
• PubChem CID: 66705619

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2572286
• LogD (pH = 7.4): 3.2572286
• Log P: 3.2572286
• Molar Refractivity: 58.9071 cm^3
• Polarizability: 23.085 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.541

Product Information

• Purity: 95%