methyl 2-bromo-5-(bromomethyl)benzoate

• ChemBase ID: 289059
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: O=C(OC)c1cc(CBr)ccc1Br
• Canonical SMILES: COC(=O)c1cc(CBr)ccc1Br
• InChI: InChI=1S/C9H8Br2O2/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-4H,5H2,1H3
• InChIKey: LRHPDLMVLCHAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-5-(bromomethyl)benzoate
• IUPAC Traditional name: methyl 2-bromo-5-(bromomethyl)benzoate
• Synonyms: Methyl 2-bromo-5-(bromomethyl)benzoate

Database IDs

• CAS Number: 90721-58-7
• PubChem SID: 180674590
• PubChem CID: 60027362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5182128
• LogD (pH = 7.4): 3.5182128
• Log P: 3.5182128
• Molar Refractivity: 58.5565 cm^3
• Polarizability: 22.41233 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%