methyl 5-bromo-2-(bromomethyl)benzoate

• ChemBase ID: 288071
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: COC(=O)c1c(CBr)ccc(Br)c1
• Canonical SMILES: COC(=O)c1cc(Br)ccc1CBr
• InChI: InChI=1S/C9H8Br2O2/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3
• InChIKey: UVIJBFVFEGZZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79670-17-0
• PubChem SID: 180673602
• PubChem CID: 12929136

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: 22.409927 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%