methyl 2-bromo-4-(bromomethyl)benzoate

• ChemBase ID: 287354
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: O=C(OC)c1ccc(CBr)cc1Br
• Canonical SMILES: COC(=O)c1ccc(cc1Br)CBr
• InChI: InChI=1S/C9H8Br2O2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3
• InChIKey: ZTDXOVAPGGNGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-4-(bromomethyl)benzoate
• IUPAC Traditional name: methyl 2-bromo-4-(bromomethyl)benzoate
• Synonyms: Methyl 2-bromo-4-(bromomethyl)benzoate; METHYL-2-BROMO-4-BROMOMETHYLBENZOATE

Database IDs

• CAS Number: 128577-48-0
• PubChem SID: 180672885
• PubChem CID: 19806367

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: 22.412315 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%