dibromo(2H4)ethane

• ChemBase ID: 138562
• Molecular Formular: C2H4Br2
• Molecular Mass: 187.86116
• Monoisotopic Mass: 185.86797413
• SMILES: C(CBr)Br
• Canonical SMILES: BrCCBr
• InChI: InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2
• InChIKey: PAAZPARNPHGIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromo(^2H₄)ethane
• IUPAC Traditional name: dibromo(^2H₄)ethane
• Synonyms: Ethylene-d4 dibromide; 1,2-Dibromoethane-d4; 1,2-Dibromoethane-d; 1,2-二溴乙烷(氘4); 1,2-二溴乙烷-d4

Database IDs

• CAS Number: 22581-63-1
• EC Number: 245-102-8
• MDL Number: MFCD00037499
• PubChem SID: 24866629; 162232816
• PubChem CID: 123404

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8714951
• LogD (pH = 7.4): 1.8714951
• Log P: 1.8714951
• Molar Refractivity: 26.6226 cm^3
• Polarizability: 10.465909 Å^3

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 9°C
• Boiling Point: 131-132 °C(lit.); 132°C
• Density: 2.20; 2.226 g/mL at 25 °C
• Refractive Index: 1.5360; n20/D 1.536(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1605; UN1605
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 45-23/24/25-36/37/38-51/53
• Safety Statements: 53-45; 53-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H330-H335-H350; H301-H311-H331-H315-H319-H335-H350-H411-H401
• GHS Precautionary statements: P201-P260-P280-P284-P301 + P310-P305 + P351 + P338; P273-P201-P309-P310
• RID/ADR: UN 1605 6.1/PG 1

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 191.85 by atom % calculation
• Linear Formula: BrCD2CD2Br

DETAILS

Sigma Aldrich - 425362

Packaging
5, 25 g in glass bottle