methyl 3-(3-bromophenyl)propanoate

• ChemBase ID: 143361
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: COC(=O)CCc1cccc(c1)Br
• Canonical SMILES: COC(=O)CCc1cccc(c1)Br
• InChI: InChI=1S/C10H11BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,5-6H2,1H3
• InChIKey: DJJHVPBMUQLOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-bromophenyl)propanoate
• IUPAC Traditional name: methyl 3-(3-bromophenyl)propanoate
• Synonyms: 3-(3-Bromophenyl)propionic acid methyl ester; Methyl 3-(3-bromophenyl)propanoate; Methyl 3-(3-bromophenyl)propionate

Database IDs

• CAS Number: 151583-29-8
• MDL Number: MFCD11855856
• PubChem SID: 162237581
• PubChem CID: 20824079

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: 21.268162 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.382 g/mL at 25 °C
• Refractive Index: n20/D 1.540

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H11BrO2

DETAILS

Sigma Aldrich - 730165

Packaging
1 g in glass bottle