methyl 2-bromo-5-methylbenzoate

• ChemBase ID: 289058
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: COC(=O)c1c(Br)ccc(C)c1
• Canonical SMILES: COC(=O)c1cc(C)ccc1Br
• InChI: InChI=1S/C9H9BrO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5H,1-2H3
• InChIKey: PYRAZCQFEMNXJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90971-88-3
• PubChem SID: 180674589
• PubChem CID: 15110996

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: 19.362768 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%