methyl 4-bromo-3-methoxy-2-methylbenzoate

• ChemBase ID: 245963
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(C(=O)OC)ccc(c1OC)Br)C
• Canonical SMILES: COC(=O)c1ccc(c(c1C)OC)Br
• InChI: InChI=1S/C10H11BrO3/c1-6-7(10(12)14-3)4-5-8(11)9(6)13-2/h4-5H,1-3H3
• InChIKey: DPPPRTUMXZNOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-methoxy-2-methylbenzoate
• IUPAC Traditional name: methyl 4-bromo-3-methoxy-2-methylbenzoate
• Synonyms: methyl 4-bromo-3-methoxy-2-methylbenzoate

Database IDs

• MDL Number: MFCD16658635
• PubChem SID: 164301873
• PubChem CID: 57700263

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: 21.9317 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.466

Product Information

• Purity: 95%