3,4-dichlorobut-1-ene

• ChemBase ID: 137406
• Molecular Formular: C4H6Cl2
• Molecular Mass: 124.99644
• Monoisotopic Mass: 123.98465555
• SMILES: C=CC(CCl)Cl
• Canonical SMILES: ClC(C=C)CCl
• InChI: InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2
• InChIKey: XVEASTGLHPVZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobut-1-ene
• IUPAC Traditional name: 3,4-dichloro-1-butene
• Synonyms: 3,4-Dichloro-1-butene; 3,4-二氯-1-丁烯

Database IDs

• CAS Number: 760-23-6
• EC Number: 212-079-0
• MDL Number: MFCD00000947
• PubChem SID: 162231669; 24849805
• PubChem CID: 12971

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2915215
• LogD (pH = 7.4): 2.2915215
• Log P: 2.2915215
• Molar Refractivity: 29.4885 cm^3
• Polarizability: 11.544632 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -61 °C(lit.)
• Boiling Point: 123 °C(lit.)
• Flash Point: 28 °C; 82.4 °F
• Density: 1.15 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4658(lit.)
• Vapor Pressure: 17 mmHg ( 25 °C)
• Vapor Density: 4.31 (vs air)

Safety Information

• RTECS: EM4740000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-20/22-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: ClCH2CH(Cl)CH=CH2