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

• ChemBase ID: 137738
• Molecular Formular: C4H7Cl
• Molecular Mass: 90.55138
• Monoisotopic Mass: 90.0236279
• SMILES: C(=C(\C)/Cl)\C
• Canonical SMILES: C/C=C(/Cl)\C
• InChI: InChI=1S/C4H7Cl/c1-3-4(2)5/h3H,1-2H3/b4-3+
• InChIKey: DSDHFHLZEFQSFM-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-chlorobut-2-ene
• IUPAC Traditional name: 2-butene, 2-chloro-
• Synonyms: 2-Chloro-2-butene,mixture of cis and trans; 2-氯-2-丁烯（顺反异构体混合物）

Database IDs

• CAS Number: 4461-41-0
• EC Number: 224-719-6
• MDL Number: MFCD00000860
• PubChem SID: 162231999
• PubChem CID: 5364761

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8829808
• LogD (pH = 7.4): 1.8829808
• Log P: 1.8829808
• Molar Refractivity: 26.27 cm^3
• Polarizability: 9.679811 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-67 °C(lit.)
• Flash Point: -19 °C; -2.2 °F
• Density: 0.926 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4205(lit.)

Safety Information

• RTECS: EM4265000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37-36/37/38
• Safety Statements: 16-26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH3CH=C(Cl)CH3