methyl 5-bromo-3-methylbenzoate

• ChemBase ID: 288498
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: COC(=O)c1cc(Br)cc(C)c1
• Canonical SMILES: COC(=O)c1cc(C)cc(c1)Br
• InChI: InChI=1S/C9H9BrO2/c1-6-3-7(9(11)12-2)5-8(10)4-6/h3-5H,1-2H3
• InChIKey: OAOZBFUAVJUPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-3-methylbenzoate
• IUPAC Traditional name: methyl 5-bromo-3-methylbenzoate
• Synonyms: Methyl 3-bromo-5-methylbenzoate

Database IDs

• CAS Number: 478375-40-5
• MDL Number: MFCD11007827
• PubChem SID: 180674029
• PubChem CID: 22613903

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: 19.360079 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%