1,3-bis(1,2-dibromoethyl)benzene

• ChemBase ID: 112180
• Molecular Formular: C10H10Br4
• Molecular Mass: 449.8024
• Monoisotopic Mass: 445.75159832
• SMILES: BrCC(Br)c1cc(ccc1)C(Br)CBr
• Canonical SMILES: BrCC(c1cccc(c1)C(CBr)Br)Br
• InChI: InChI=1S/C10H10Br4/c11-5-9(13)7-2-1-3-8(4-7)10(14)6-12/h1-4,9-10H,5-6H2
• InChIKey: BTMPLMJADSPMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(1,2-dibromoethyl)benzene
• IUPAC Traditional name: 1,3-bis(1,2-dibromoethyl)benzene
• Synonyms: m-bis(1,2-DIBROMOETHYL)BENZENE

Database IDs

• CAS Number: 25850-49-1
• PubChem SID: 162097440
• PubChem CID: 117280

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.338225
• LogD (pH = 7.4): 5.338225
• Log P: 5.338225
• Molar Refractivity: 75.7528 cm^3
• Polarizability: 29.264904 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4

DETAILS

MP Biomedicals - 05222831

MP Biomedicals Rare Chemical collection