methyl 2-(bromomethyl)-3-methoxybenzoate

• ChemBase ID: 812843
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(C(=O)OC)c(c(ccc1)OC)CBr
• Canonical SMILES: COC(=O)c1cccc(c1CBr)OC
• InChI: InChI=1S/C10H11BrO3/c1-13-9-5-3-4-7(8(9)6-11)10(12)14-2/h3-5H,6H2,1-2H3
• InChIKey: HYLGKOGJOVGRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-3-methoxybenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-3-methoxybenzoate
• Synonyms: METHYL 2-BROMOMETHYL-3-METHOXY-BENZOATE

Database IDs

• CAS Number: 71887-28-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5917888
• LogD (pH = 7.4): 2.5917888
• Log P: 2.5917888
• Molar Refractivity: 57.3969 cm^3
• Polarizability: 21.90137 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%