methyl 2-bromo-2-(2-methoxyphenyl)acetate

• ChemBase ID: 294665
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: O=C(OC)C(Br)c1ccccc1OC
• Canonical SMILES: COC(=O)C(c1ccccc1OC)Br
• InChI: InChI=1S/C10H11BrO3/c1-13-8-6-4-3-5-7(8)9(11)10(12)14-2/h3-6,9H,1-2H3
• InChIKey: UBXWFYGCGHBNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-2-(2-methoxyphenyl)acetate
• IUPAC Traditional name: methyl 2-bromo-2-(2-methoxyphenyl)acetate
• Synonyms: Methyl 2-bromo-2-(2-methoxyphenyl)acetate

Database IDs

• CAS Number: 99552-78-0
• MDL Number: MFCD20489081
• PubChem SID: 180680196
• PubChem CID: 14234296

CALCULATED PROPERTIES

• Acid pKa: 19.881227
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4241455
• LogD (pH = 7.4): 2.4241455
• Log P: 2.4241455
• Molar Refractivity: 55.9706 cm^3
• Polarizability: 21.933498 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%