methyl 3-(4-bromophenyl)propanoate

• ChemBase ID: 69270
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: C(=O)(CCc1ccc(cc1)Br)OC
• Canonical SMILES: COC(=O)CCc1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,4,7H2,1H3
• InChIKey: FKPYNBFWCSTPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75567-84-9
• MDL Number: MFCD09953150
• PubChem SID: 162034997
• PubChem CID: 11447883

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9702094
• LogD (pH = 7.4): 2.9702094
• Log P: 2.9702094
• Molar Refractivity: 54.3585 cm^3
• Polarizability: 21.268137 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%