hexachlorocyclopenta-1,3-diene

• ChemBase ID: 110315
• Molecular Formular: C5Cl6
• Molecular Mass: 272.7715
• Monoisotopic Mass: 269.81311608
• SMILES: ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl
• Canonical SMILES: ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8
• InChIKey: VUNCWTMEJYMOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexachlorocyclopenta-1,3-diene
• IUPAC Traditional name: hexachlorocyclopentadiene
• Synonyms: Hexachlorocyclopentadiene; HEXACHLOROCYCLOPENTADIENE; graphlox; perchlorocyclopentadiene; 六氯环戊二烯

Database IDs

• CAS Number: 77-47-4
• EC Number: 201-029-3
• MDL Number: MFCD00001352
• PubChem SID: 162095772; 24895723
• PubChem CID: 6478
• Chemspider ID: 6233
• Wikipedia Title: Hexachlorocyclopentadiene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.568981
• LogD (pH = 7.4): 3.568981
• Log P: 3.568981
• Molar Refractivity: 54.007 cm^3
• Polarizability: 20.236088 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10 °C; -10 °C(lit.)
• Boiling Point: 239 °C; 239 °C/753 mmHg(lit.)
• Flash Point: 100 °C; 109 °C; 228.2 °F
• Density: 1.702 g/cm3; 1.702 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5644(lit.)
• Vapor Pressure: 0.13 psi ( 20 °C)

Safety Information

• RTECS: GY1225000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2646
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22-24-26-34-50/53
• Safety Statements: 53-25-39-45-60-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• Main Hazard: Teratogen
• GHS Hazard statements: H302-H311-H314-H330-H410
• GHS Precautionary statements: P260-P273-P280-P284-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 2646 6.1/PG 1

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5Cl6

DETAILS

MP Biomedicals - 05214522

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H6002

Packaging
25 g in glass bottle