methyl 3-bromo-2-methylbenzoate

• ChemBase ID: 162954
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1ccc(c(c1Br)C)C(=O)OC
• Canonical SMILES: Cc1c(cccc1Br)C(=O)OC
• InChI: InChI=1S/C9H9BrO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,1-2H3
• InChIKey: MKQQTCSBXHAYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-2-methylbenzoate
• IUPAC Traditional name: methyl 3-bromo-2-methylbenzoate
• Synonyms: Methyl 3-Bromo-2-methylbenzoate; 3-Bromo-o-toluic Acid Methyl Ester; 3-Bromo-2-methylbenzoic Acid Methyl Ester; Methyl 3-bromo-2-methylbenzoate

Database IDs

• CAS Number: 99548-54-6
• MDL Number: MFCD09031772
• PubChem SID: 162257089
• PubChem CID: 12929135

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: 19.362291 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid

Product Information

• Purity: 95+%