benzyl 2-bromopropanoate

• ChemBase ID: 163036
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c1cccc(c1)COC(=O)C(Br)C
• Canonical SMILES: CC(C(=O)OCc1ccccc1)Br
• InChI: InChI=1S/C10H11BrO2/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
• InChIKey: IZZIPPQWYVRGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-bromopropanoate
• IUPAC Traditional name: benzyl 2-bromopropanoate
• Synonyms: 2-Bromopropionic Acid Phenylmethyl Ester; Benzyl α-Bromopropionate; Benzyl 2-Bromopropionate; 2-Bromopropionic Acid Benzyl Ester

Database IDs

• CAS Number: 3017-53-6
• PubChem SID: 162257171
• PubChem CID: 298874

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9386249
• LogD (pH = 7.4): 2.9386249
• Log P: 2.9386249
• Molar Refractivity: 54.256 cm^3
• Polarizability: 21.180073 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Oil