methyl 2-(4-bromophenyl)acetate

• ChemBase ID: 43037
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(Cc1ccc(Br)cc1)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C9H9BrO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
• InChIKey: QHJOWSXZDCTNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromophenyl)acetate
• IUPAC Traditional name: methyl 2-(4-bromophenyl)acetate
• Synonyms: Methyl (4-bromophenyl)acetate; Methyl 2-(4-bromophenyl)acetate; 4-Bromophenylacetic Acid, Methyl Ester; Methyl 4-Bromophenylacetate

Database IDs

• CAS Number: 41841-16-1
• MDL Number: MFCD00126844
• PubChem SID: 162047800
• PubChem CID: 316783

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: 19.453815 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Yellow Oil
• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%