1,3-dichlorobut-2-ene

• ChemBase ID: 137276
• Molecular Formular: C4H6Cl2
• Molecular Mass: 124.99644
• Monoisotopic Mass: 123.98465555
• SMILES: CC(=CCCl)Cl
• Canonical SMILES: ClCC=C(Cl)C
• InChI: InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h2H,3H2,1H3
• InChIKey: WLIADPFXSACYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichlorobut-2-ene; (2E)-1,3-dichlorobut-2-ene
• IUPAC Traditional name: 1,3-dichloro-2-butene; 1,3-dichloro-2-butene, E-
• Synonyms: 1,4-Dichloro-2-butene (cis+trans); 1,3-Dichloro-2-butene, cis + trans; 1,4-二氯-2-丁烯（顺反混合物）; 1,3-二氯-2-丁烯, 顺式和反式

Database IDs

• CAS Number: 926-57-8; 764-41-0
• EC Number: 213-138-3
• MDL Number: MFCD00000861
• Beilstein Number: 906754; 1361446
• PubChem SID: 162231540
• PubChem CID: 13556

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9568015
• LogD (pH = 7.4): 1.9568015
• Log P: 1.9568015
• Molar Refractivity: 31.0957 cm^3
• Polarizability: 11.551815 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-129°C
• Flash Point: 33°C(91°F)
• Density: 1.161
• Refractive Index: 1.4730

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: EM4760000
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN1992
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20/22-36/37/38-51/53
• Safety Statements: 26-36/37-57
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS09
• GHS Hazard statements: H331-H302-H315-H319-H335-H226-H411-H401
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 90%; 98%, stab. with BHT
• Grade: technical grade
• Linear Formula: ClCH2CH=CHCH2Cl