methyl 3-(bromomethyl)-5-methoxybenzoate

• ChemBase ID: 287355
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: O=C(OC)c1cc(OC)cc(CBr)c1
• Canonical SMILES: BrCc1cc(OC)cc(c1)C(=O)OC
• InChI: InChI=1S/C10H11BrO3/c1-13-9-4-7(6-11)3-8(5-9)10(12)14-2/h3-5H,6H2,1-2H3
• InChIKey: SZSHGWWDWSLOQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-5-methoxybenzoate
• IUPAC Traditional name: methyl 3-(bromomethyl)-5-methoxybenzoate
• Synonyms: METHYL-3-BROMOMETHYL-5-METHOXYBENZOATE; Methyl 3-(bromomethyl)-5-methoxybenzoate

Database IDs

• CAS Number: 133357-62-7
• PubChem SID: 180672886
• PubChem CID: 14846395

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: 21.900883 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%