dichloro(2H4)ethane

• ChemBase ID: 149156
• Molecular Formular: C2H4Cl2
• Molecular Mass: 98.95916
• Monoisotopic Mass: 97.96900549
• SMILES: C(CCl)Cl
• Canonical SMILES: ClCCCl
• InChI: InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
• InChIKey: WSLDOOZREJYCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(^2H₄)ethane
• IUPAC Traditional name: dichloro(^2H₄)ethane
• Synonyms: 1,2-Dichloroethane-d; Ethylene-d4 dichloride; 1,2-Dichloroethane-d4; 1,2-二氯乙烷(氘4); 1,2-二氯乙烷-d4

Database IDs

• CAS Number: 17060-07-0
• MDL Number: MFCD00037531
• PubChem SID: 162243324; 24867743; 24864675
• PubChem CID: 12197860

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5005046
• LogD (pH = 7.4): 1.5005046
• Log P: 1.5005046
• Molar Refractivity: 20.6556 cm^3
• Polarizability: 8.169801 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -35 °C(lit.); -35°C
• Boiling Point: 83 °C(lit.); 83°C
• Flash Point: 13 °C; 15°C(60°F); 55.4 °F
• Density: 1.307; 1.307 g/mL at 25 °C(lit.)
• Refractive Index: 1.4430; n20/D 1.443(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1184; UN1184
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 45-11-22-36/37/38
• Safety Statements: 53-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H301-H315-H319-H335-H350; H225-H302-H315-H319-H335-H350
• GHS Precautionary statements: P201-P210-P261-P305 + P351 + P338-P308 + P313; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• RID/ADR: UN 1184 3/PG 2

Product Information

• Grade: analytical standard
• Isotopic Purity: 99 atom % D
• Packaging: ampule of 1000 mg
• Mol. Weight: mol wt 102.94 by atom % calculation
• Linear Formula: ClCD2CD2Cl

DETAILS

Sigma Aldrich - 396540

Packaging
1, 5 g in ampule