methyl 2-(bromomethyl)-5-methoxybenzoate

• ChemBase ID: 292698
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: COC(=O)c1c(CBr)ccc(OC)c1
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)CBr
• InChI: InChI=1S/C10H11BrO3/c1-13-8-4-3-7(6-11)9(5-8)10(12)14-2/h3-5H,6H2,1-2H3
• InChIKey: GQGYGEVWBRHRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-5-methoxybenzoate
• Synonyms: Methyl 2-(bromomethyl)-5-methoxybenzoate; 2-(BROMOMETHYL)-5-METHOXY-BENZOIC ACID METHYL ESTER

Database IDs

• CAS Number: 788081-99-2
• PubChem SID: 180678229
• PubChem CID: 53407594

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: 21.901125 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%