tetrachlorocycloprop-1-ene

• ChemBase ID: 139913
• Molecular Formular: C3Cl4
• Molecular Mass: 177.8441
• Monoisotopic Mass: 175.87541072
• SMILES: C1(=C(C1(Cl)Cl)Cl)Cl
• Canonical SMILES: ClC1=C(C1(Cl)Cl)Cl
• InChI: InChI=1S/C3Cl4/c4-1-2(5)3(1,6)7
• InChIKey: BLZOHTXDDOAASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachlorocycloprop-1-ene
• IUPAC Traditional name: tetrachlorocycloprop-1-ene
• Synonyms: Tetrachlorocyclopropene; 四氯环丙烯

Database IDs

• CAS Number: 6262-42-6
• EC Number: 228-418-0
• MDL Number: MFCD00001267
• Beilstein Number: 1099206
• PubChem SID: 24848753; 162234160
• PubChem CID: 80428

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.568239
• LogD (pH = 7.4): 2.568239
• Log P: 2.568239
• Molar Refractivity: 34.256 cm^3
• Polarizability: 12.977563 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-130 °C(lit.)
• Density: 1.45 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.507(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 36/37
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C3Cl4

DETAILS

Sigma Aldrich - 145947

Packaging
5, 25 g in glass bottle