methyl 2-bromo-3-(4-bromophenyl)propanoate

• ChemBase ID: 812841
• Molecular Formular: C10H10Br2O2
• Molecular Mass: 321.9932
• Monoisotopic Mass: 319.90475356
• SMILES: C(=O)(C(Cc1ccc(cc1)Br)Br)OC
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)Br)Br
• InChI: InChI=1S/C10H10Br2O2/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7/h2-5,9H,6H2,1H3
• InChIKey: YRZAFKNONVRFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-(4-bromophenyl)propanoate
• IUPAC Traditional name: methyl 2-bromo-3-(4-bromophenyl)propanoate
• Synonyms: METHYL 2-BROMO-3-(4-BROMO-PHENYL)-PROPIONATE

Database IDs

• CAS Number: 219554-66-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6392307
• LogD (pH = 7.4): 3.6392307
• Log P: 3.6392307
• Molar Refractivity: 61.8852 cm^3
• Polarizability: 24.225286 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%