1,4-dichlorobut-2-ene

• ChemBase ID: 125139
• Molecular Formular: C4H6Cl2
• Molecular Mass: 124.99644
• Monoisotopic Mass: 123.98465555
• SMILES: ClC/C=C/CCl
• Canonical SMILES: ClC/C=C/CCl
• InChI: InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2
• InChIKey: FQDIANVAWVHZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichlorobut-2-ene; (2E)-1,4-dichlorobut-2-ene
• IUPAC Traditional name: 1,4-dichloro-2-butene; 1,4-dichloro-2-butene(trans)
• Synonyms: 1,4-Dichlorobut-2-ene; trans-1,4-Dichloro-2-butene; 反式-1,4-二氯-2-丁烯

Database IDs

• CAS Number: 110-57-6
• EC Number: 203-779-7
• MDL Number: MFCD00000988
• Beilstein Number: 1719693
• PubChem SID: 24852866; 24859448; 24861845; 162219489
• PubChem CID: 642197
• Chemspider ID: 14394
• Wikipedia Title: 1,4-Dichlorobut-2-ene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0277202
• LogD (pH = 7.4): 2.0277202
• Log P: 2.0277202
• Molar Refractivity: 30.9742 cm^3
• Polarizability: 11.543982 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

• Apperance: colorless liquid
• Melting Point: 1°C; 1-3 °C(lit.)
• Boiling Point: 125.5°C; 74-76 °C/40 mmHg(lit.)
• Flash Point: 127.4 °F; 53 °C
• Density: 1.13 g/mL; 1.183 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488; n20/D 1.488(lit.)
• Vapor Pressure: 10 mmHg ( 20 °C)

• RTECS: EM4903000
• European Hazard Symbols: Carc. Cat. 2; Corrosive (C); Dangerous for the environment (N); Highly toxic (T+); Very toxic (T+)
• UN Number: 3390
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 10-21-25-26-34; R45, R24/25, R26, R34, R50/53
• Safety Statements: 53-23-26-36/37/39-45; S53, S45, S60, S61-->
• EU Index: 602-073-00-X
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