ethyl 3-(4-bromophenyl)propanoate

• ChemBase ID: 68772
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: C(=O)(CCc1ccc(cc1)Br)OCC
• Canonical SMILES: CCOC(=O)CCc1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8H2,1H3
• InChIKey: STMHGPFYLQOGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-bromophenyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-bromophenyl)propanoate
• Synonyms: Ethyl 3-(4-bromophenyl)propanoate

Database IDs

• CAS Number: 40640-98-0
• MDL Number: MFCD07772961
• PubChem SID: 162034502
• PubChem CID: 12731927

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3270173
• LogD (pH = 7.4): 3.3270173
• Log P: 3.3270173
• Molar Refractivity: 59.1071 cm^3
• Polarizability: 23.085407 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%