ethyl 4-(4-bromophenyl)butanoate

• ChemBase ID: 289553
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: CCOC(=O)CCCc1ccc(Br)cc1
• Canonical SMILES: CCOC(=O)CCCc1ccc(cc1)Br
• InChI: InChI=1S/C12H15BrO2/c1-2-15-12(14)5-3-4-10-6-8-11(13)9-7-10/h6-9H,2-5H2,1H3
• InChIKey: KCLNIIVASYXCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-bromophenyl)butanoate
• IUPAC Traditional name: ethyl 4-(4-bromophenyl)butanoate
• Synonyms: Ethyl 4-(4-bromophenyl)butanoate; 4-(4-Bromo-phenyl)-butyric acid ethyl ester

Database IDs

• CAS Number: 105986-54-7
• MDL Number: MFCD16037424
• PubChem SID: 180675084
• PubChem CID: 12870375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7715862
• LogD (pH = 7.4): 3.7715862
• Log P: 3.7715862
• Molar Refractivity: 63.7081 cm^3
• Polarizability: 24.906195 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%