methyl 6-bromo-2-methylbenzoate

• ChemBase ID: 68090
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C(=O)(c1c(cccc1C)Br)OC
• Canonical SMILES: COC(=O)c1c(C)cccc1Br
• InChI: InChI=1S/C9H9BrO2/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3-5H,1-2H3
• InChIKey: DDJSNWUTQDNGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-2-methylbenzoate; methyl 2-bromo-6-methylbenzoate
• IUPAC Traditional name: methyl 6-bromo-2-methylbenzoate; methyl 2-bromo-6-methylbenzoate
• Synonyms: Methyl 2-bromo-6-methylbenzoate; 2-Bromo-6-methyl-benzoic acid methyl ester

Database IDs

• CAS Number: 99548-56-8
• MDL Number: MFCD09260938
• PubChem SID: 162033822
• PubChem CID: 11564857

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2588968
• LogD (pH = 7.4): 3.2588968
• Log P: 3.2588968
• Molar Refractivity: 50.7473 cm^3
• Polarizability: 19.363873 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%