methyl 3,4-bis(bromomethyl)benzoate

• ChemBase ID: 88063
• Molecular Formular: C10H10Br2O2
• Molecular Mass: 321.9932
• Monoisotopic Mass: 319.90475356
• SMILES: O(C(=O)c1cc(c(cc1)CBr)CBr)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)CBr)CBr
• InChI: InChI=1S/C10H10Br2O2/c1-14-10(13)7-2-3-8(5-11)9(4-7)6-12/h2-4H,5-6H2,1H3
• InChIKey: PZOQMRZOUBBQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-bis(bromomethyl)benzoate
• IUPAC Traditional name: methyl 3,4-bis(bromomethyl)benzoate
• Synonyms: Methyl 3,4-bis(bromomethyl)benzoate 97%

Database IDs

• CAS Number: 20896-23-5
• MDL Number: MFCD00219865
• PubChem SID: 162075103
• PubChem CID: 2736819

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5221975
• LogD (pH = 7.4): 3.5221975
• Log P: 3.5221975
• Molar Refractivity: 63.7841 cm^3
• Polarizability: 24.105568 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive