1,4-dibromo-2-(2-bromoethoxy)benzene

• ChemBase ID: 77404
• Molecular Formular: C8H7Br3O
• Molecular Mass: 358.85258
• Monoisotopic Mass: 355.80470084
• SMILES: Brc1c(cc(cc1)Br)OCCBr
• Canonical SMILES: BrCCOc1cc(Br)ccc1Br
• InChI: InChI=1S/C8H7Br3O/c9-3-4-12-8-5-6(10)1-2-7(8)11/h1-2,5H,3-4H2
• InChIKey: GYEXZRRSPGQVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-2-(2-bromoethoxy)benzene
• IUPAC Traditional name: 1,4-dibromo-2-(2-bromoethoxy)benzene
• Synonyms: 2-(2-Bromoethoxy)-1,4-dibromobenzene

Database IDs

• MDL Number: MFCD09864851
• PubChem SID: 162042277
• PubChem CID: 11473835

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.203065
• LogD (pH = 7.4): 4.203065
• Log P: 4.203065
• Molar Refractivity: 60.0936 cm^3
• Polarizability: 23.599869 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant