methyl 2-(bromomethyl)-4-methoxybenzoate

• ChemBase ID: 67313
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: C(=O)(c1c(cc(cc1)OC)CBr)OC
• Canonical SMILES: COc1ccc(c(c1)CBr)C(=O)OC
• InChI: InChI=1S/C10H11BrO3/c1-13-8-3-4-9(10(12)14-2)7(5-8)6-11/h3-5H,6H2,1-2H3
• InChIKey: KXENUXLNAPNGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-4-methoxybenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-4-methoxybenzoate
• Synonyms: Methyl 2-bromomethyl-4-methoxybenzoate; Methyl 2-(bromomethyl)-4-methoxybenzoate

Database IDs

• CAS Number: 15365-25-0
• MDL Number: MFCD04114316
• PubChem SID: 162033049
• PubChem CID: 139928

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: 21.90065 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%