methyl 5-bromo-2-methoxy-3-methylbenzoate

• ChemBase ID: 42274
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(c(cc(c1)Br)C)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1OC)C
• InChI: InChI=1S/C10H11BrO3/c1-6-4-7(11)5-8(9(6)13-2)10(12)14-3/h4-5H,1-3H3
• InChIKey: VZOOZLRJMORZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-methoxy-3-methylbenzoate
• IUPAC Traditional name: methyl 5-bromo-2-methoxy-3-methylbenzoate
• Synonyms: Methyl 5-bromo-2-methoxy-3-methylbenzenecarboxylate

Database IDs

• CAS Number: 722497-32-7
• MDL Number: MFCD06659589
• PubChem SID: 162047037
• PubChem CID: 2764346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1012256
• LogD (pH = 7.4): 3.1012256
• Log P: 3.1012256
• Molar Refractivity: 57.2105 cm^3
• Polarizability: 21.92586 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%