benzyl 4-bromobutanoate

• ChemBase ID: 287080
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: O=C(OCc1ccccc1)CCCBr
• Canonical SMILES: BrCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H13BrO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
• InChIKey: JJUJDJNFXYNOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-bromobutanoate
• IUPAC Traditional name: benzyl 4-bromobutanoate
• Synonyms: Benzyl 4-bromobutanoate

Database IDs

• CAS Number: 126430-46-4
• MDL Number: MFCD00143681
• PubChem SID: 180672611
• PubChem CID: 3832489

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8955345
• LogD (pH = 7.4): 2.8955345
• Log P: 2.8955345
• Molar Refractivity: 59.2165 cm^3
• Polarizability: 22.989668 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Purity: 95+%