tetrachlorothiophene

• ChemBase ID: 74517
• Molecular Formular: C4Cl4S
• Molecular Mass: 221.9198
• Monoisotopic Mass: 219.84748172
• SMILES: s1c(c(Cl)c(c1Cl)Cl)Cl
• Canonical SMILES: Clc1sc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C4Cl4S/c5-1-2(6)4(8)9-3(1)7
• InChIKey: WZXXZHONLFRKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachlorothiophene
• IUPAC Traditional name: tetrachlorothiophene
• Synonyms: Tetrachlorothiophene; 2,3,4,5-Tetrachlorothiophene; Tetrachlorothiophene; Perchlorothiophene; 四氯噻吩; 四氯噻酚

Database IDs

• CAS Number: 6012-97-1
• EC Number: 227-866-4
• MDL Number: MFCD00005422
• Beilstein Number: 118374
• PubChem SID: 162039436; 24848040
• PubChem CID: 22344

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.501858
• LogD (pH = 7.4): 4.501858
• Log P: 4.501858
• Molar Refractivity: 40.7028 cm^3
• Polarizability: 17.0244 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-30°C; 28-30 °C(lit.); 28-30°C
• Boiling Point: 232-233°C; 75 °C/2 mmHg(lit.); 75°C/2mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.700; 1.704; 1.704 g/mL at 25 °C(lit.)
• Refractive Index: 1.5910; n20/D 1.591(lit.)

Safety Information

• Storage Warning: Toxic
• RTECS: XN0350000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/24/25; 23/24/25-50/53
• Safety Statements: 26-28-36/37/39-45; 28-36/37-45-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331; H301-H311-H331-H400-H410
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P280H-P273-P270-P309-P310-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C4Cl4S

DETAILS

Sigma Aldrich - 131873

Application
Solvent for organic reactions and spectral use.
Packaging
5 g in glass bottle

REFERENCES

• Can be dimetallated by n-BuLi. Reaction with an electrophile introduces substituents at the 2- and 5-positions: J. Organomet. Chem., 42, 1 (1972). For selective Mg exchange at the 2-position, see: J. Org. Chem., 65, 4618 (2000).