methyl 2-(2-bromophenyl)acetate

• ChemBase ID: 87600
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: Brc1c(cccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1ccccc1Br
• InChI: InChI=1S/C9H9BrO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
• InChIKey: AMVCFIFDMKEIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-bromophenyl)acetate
• IUPAC Traditional name: methyl 2-(2-bromophenyl)acetate
• Synonyms: Methyl 2-bromophenylacetate 98%; Methyl 2-(2-bromophenyl)acetate

Database IDs

• CAS Number: 57486-69-8
• MDL Number: MFCD07779430
• PubChem SID: 162074640
• PubChem CID: 8063364

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5256407
• LogD (pH = 7.4): 2.5256407
• Log P: 2.5256407
• Molar Refractivity: 49.7575 cm^3
• Polarizability: 19.454548 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%