dibromo(2H4)benzene

• ChemBase ID: 148972
• Molecular Formular: C6H4Br2
• Molecular Mass: 235.90396
• Monoisotopic Mass: 233.86797413
• SMILES: c1cc(ccc1Br)Br
• Canonical SMILES: Brc1ccc(cc1)Br
• InChI: InChI=1S/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H
• InChIKey: SWJPEBQEEAHIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromo(^2H₄)benzene
• IUPAC Traditional name: dibromo(^2H₄)benzene
• Synonyms: 1,4-Dibromobenzene-d4; 1,4-二溴苯-d4

Database IDs

• CAS Number: 4165-56-4
• MDL Number: MFCD00045021
• PubChem SID: 162243142; 24862669
• PubChem CID: 2733419

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.510751
• LogD (pH = 7.4): 3.510751
• Log P: 3.510751
• Molar Refractivity: 41.3036 cm^3
• Polarizability: 16.186424 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.)
• Boiling Point: 219 °C
• Flash Point: 100 °C; 212 °F
• Density: 1.872 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 239.85 by atom % calculation
• Empirical Formula (Hill Notation): C6D4Br2

DETAILS

Sigma Aldrich - 366560

Packaging
1, 5 g in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.