methyl 2-(bromomethyl)-5-methylbenzoate

• ChemBase ID: 800662
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c1(C(=O)OC)c(ccc(c1)C)CBr
• Canonical SMILES: COC(=O)c1cc(C)ccc1CBr
• InChI: InChI=1S/C10H11BrO2/c1-7-3-4-8(6-11)9(5-7)10(12)13-2/h3-5H,6H2,1-2H3
• InChIKey: YAVYGGJWTNTFAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-5-methylbenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-5-methylbenzoate
• Synonyms: METHYL 2-(BROMOMETHYL)-5-METHYLBENZOATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2628815
• LogD (pH = 7.4): 3.2628815
• Log P: 3.2628815
• Molar Refractivity: 55.9749 cm^3
• Polarizability: 21.07947 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%