methyl 2,3-bis(bromomethyl)benzoate

• ChemBase ID: 244026
• Molecular Formular: C10H10Br2O2
• Molecular Mass: 321.9932
• Monoisotopic Mass: 319.90475356
• SMILES: c1(c(c(CBr)ccc1)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1CBr)CBr
• InChI: InChI=1S/C10H10Br2O2/c1-14-10(13)8-4-2-3-7(5-11)9(8)6-12/h2-4H,5-6H2,1H3
• InChIKey: AIZKAMIZWQQDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-bis(bromomethyl)benzoate
• IUPAC Traditional name: methyl 2,3-bis(bromomethyl)benzoate
• Synonyms: methyl 2,3-bis(bromomethyl)benzoate

Database IDs

• MDL Number: MFCD18642874
• PubChem SID: 164299936
• PubChem CID: 15190683

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: 24.105867 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.625

Product Information

• Purity: 95%