methyl 4-(bromomethyl)-2-methoxybenzoate

• ChemBase ID: 245411
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(C(=O)OC)c(cc(cc1)CBr)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OC)CBr
• InChI: InChI=1S/C10H11BrO3/c1-13-9-5-7(6-11)3-4-8(9)10(12)14-2/h3-5H,6H2,1-2H3
• InChIKey: DCXFLSHDURQRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74733-27-0
• MDL Number: MFCD11976783
• PubChem SID: 164301321
• PubChem CID: 11288398

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: 21.902864 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.827

Product Information

• Purity: 95%; 95+%