1,1,1,2,2-pentachloroethane

• ChemBase ID: 110837
• Molecular Formular: C2HCl5
• Molecular Mass: 202.29434
• Monoisotopic Mass: 199.85208843
• SMILES: ClC(Cl)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(C(Cl)(Cl)Cl)Cl
• InChI: InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H
• InChIKey: BNIXVQGCZULYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2-pentachloroethane
• IUPAC Traditional name: pentachloroethane
• Synonyms: Pentachloroethane; PENTACHLOROETHANE PRACTICAL GRADE; PENTACHLOROETHANE, REAGENT GRADE; Pentachloroethane; 五氯乙烷

Database IDs

• CAS Number: 76-01-7
• EC Number: 200-925-1
• MDL Number: MFCD00000846
• Beilstein Number: 1736845
• Merck Index: 147108
• PubChem SID: 24898260; 162096520; 24867994; 24861204
• PubChem CID: 6419
• Wikipedia Title: Pentachloroethane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0798712
• LogD (pH = 7.4): 3.0798712
• Log P: 3.0798712
• Molar Refractivity: 36.3209 cm^3
• Polarizability: 14.097534 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -29°C; -29°C
• Boiling Point: 161-162 °C(lit.); 162°C; 162°C
• Flash Point: None
• Density: 1.68; 1.68 g cm^-3; 1.68 g/mL at 25 °C(lit.)
• Refractive Index: 1.5030; n20/D 1.502(lit.)

Safety Information

• RTECS: KI6300000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1669; UN1669
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 40-48/23-51/53; R:40-48/23-51/53; R11, R20, R23/24/25, R36/38, R39, R40, R48, R51
• Safety Statements: 23-36/37-45-61; S:23-45-61-36/37; S23, S26, S36/37, S45, S61
• TSCA Listed: 是
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H351-H372-H411; H372-H351-H411
• GHS Precautionary statements: P260-P281-P273-P308+P313-P405-P501A; P273-P281-P314
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1669 6.1/PG 2

Product Information

• Purity: 95%; 96%
• Grade: analytical standard; PESTANAL®, analytical standard; PRACTICAL; REAGENT
• Packaging: ampule of 1000 mg
• Linear Formula: CCl3CHCl2

DETAILS

MP Biomedicals - 05216525

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05218396

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P2000

Packaging
5 mL in glass bottle

Sigma Aldrich - 31061

Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH