ethyl 2-(bromomethyl)benzoate

• ChemBase ID: 91018
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: O(C(=O)c1c(cccc1)CBr)CC
• Canonical SMILES: CCOC(=O)c1ccccc1CBr
• InChI: InChI=1S/C10H11BrO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h3-6H,2,7H2,1H3
• InChIKey: RDEWTAHSEKSPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(bromomethyl)benzoate
• IUPAC Traditional name: ethyl 2-(bromomethyl)benzoate
• Synonyms: 2-(Ethoxycarbonyl)benzyl bromide; Ethyl 2-(bromomethyl)benzoate 97%

Database IDs

• CAS Number: 7115-91-5
• MDL Number: MFCD08235262
• PubChem SID: 162077722
• PubChem CID: 11032082

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1062682
• LogD (pH = 7.4): 3.1062682
• Log P: 3.1062682
• Molar Refractivity: 55.6823 cm^3
• Polarizability: 21.150095 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive