methyl 2-(3-bromophenyl)acetate

• ChemBase ID: 70796
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(Cc1cc(ccc1)Br)OC
• Canonical SMILES: COC(=O)Cc1cccc(c1)Br
• InChI: InChI=1S/C9H9BrO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
• InChIKey: ULSSGHADTSRELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-bromophenyl)acetate
• IUPAC Traditional name: methyl 2-(3-bromophenyl)acetate
• Synonyms: Methyl 2-(3-bromophenyl)acetate; 3-Bromophenylacetic acid methyl ester; Methyl 3-bromophenylacetate 98%

Database IDs

• CAS Number: 150529-73-0
• MDL Number: MFCD06858764
• PubChem SID: 162036506
• PubChem CID: 11746402

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: 19.45384 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%