(2E)-1-chlorobut-2-ene

• ChemBase ID: 89862
• Molecular Formular: C4H7Cl
• Molecular Mass: 90.55138
• Monoisotopic Mass: 90.0236279
• SMILES: ClC/C=C/C
• Canonical SMILES: C/C=C/CCl
• InChI: InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3
• InChIKey: YTKRILODNOEEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-chlorobut-2-ene; 1-chlorobut-2-ene
• IUPAC Traditional name: 2-butene, 1-chloro-, (E)-; 1-chloro-2-butene
• Synonyms: 1-Chloro-2-butene; Crotyl chloride, predominantly trans; cis,trans-1-Chloro-2-butene; Crotyl chloride; Crotyl chloride; 1-氯-2-丁烯; 巴豆基氯，主要为反式; 1-氯-2-丁烯（顺反异构体混合物）; 巴豆基氯

Database IDs

• CAS Number: 591-97-9; 4894-61-5
• EC Number: 225-516-5; 209-739-5
• MDL Number: MFCD00000987
• Beilstein Number: 605304
• PubChem SID: 162076717; 24856971; 24855394
• PubChem CID: 637923

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9538996
• LogD (pH = 7.4): 1.9538996
• Log P: 1.9538996
• Molar Refractivity: 26.1485 cm^3
• Polarizability: 9.671976 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-85 °C(lit.); 85-86 °C(lit.); 85-86°C
• Flash Point: 10.4 °F; -12 °C; 23 °F; -5 °C
• Density: 0.923 g/mL at 20 °C(lit.); 0.929 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.430; n20/D 1.436(lit.)

Safety Information

• RTECS: EM4264000
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-34-43; 11-34-36/37
• Safety Statements: 16-26-27-36/37/39-45; 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314-H317-H332; H225-H314-H335
• GHS Precautionary statements: P210-P261; P210-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 2924 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ~70% (GC); 95%
• Grade: technical
• Impurities: ~30% 3-chloro-1-butene; 4% 3-chloro-1-butene
• Linear Formula: CH3CH=CHCH2Cl

DETAILS

Sigma Aldrich - 28115

Packaging
100 mL in glass bottle

Sigma Aldrich - 254584

Packaging
25, 100 g in glass bottle