methyl 5-bromo-2-methylbenzoate

• ChemBase ID: 52990
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1c(ccc(c1C(=O)OC)C)Br
• Canonical SMILES: Cc1ccc(cc1C(=O)OC)Br
• InChI: InChI=1S/C9H9BrO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,1-2H3
• InChIKey: FDCYLMYCHALQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-methylbenzoate
• IUPAC Traditional name: methyl 5-bromo-2-methylbenzoate
• Synonyms: Methyl 5-bromo-2-methylbenzoate

Database IDs

• CAS Number: 79669-50-4
• MDL Number: MFCD09839555
• PubChem SID: 162057753
• PubChem CID: 316201

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: 19.36096 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%; 95+%; 96%; 98%