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CAS No.: | 1192-52-5 |
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Name: | Dichloro-1,2-dithiacyclopentenone |
Molecular Structure: | |
Formula: | C3Cl2OS2 |
Molecular Weight: | 187.07 |
Synonyms: | 1,2-Dithiol-3-one,dichloro- (6CI);4,5-Dichloro-1,2-dithiacyclopentenone;4,5-Dichloro-1,2-dithiol-3-one;4,5-Dichloro-3H-1,2-dithiol-3-one;Daracide7802;Daracide 7816;Daracide 816-12;HR 45;Microban 86;NSC 135976;RYH 86;RYH 86Ex; |
EINECS: | 214-754-5 |
Density: | 1.84 g/cm3 |
Melting Point: | 52-56 °C |
Boiling Point: | 238.1 °C at 760 mmHg |
Flash Point: | 97.8 °C |
Appearance: | White to yellow powder |
Hazard Symbols: | T |
Risk Codes: | 25-37/38 |
Safety: | 36/37/39-45 |
Transport Information: | UN 2811 |
PSA: | 73.55000 |
LogP: | 2.47660 |
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The 3H-1,2-Dithiol-3-one,4,5-dichloro- is an organic compound with the formula C3Cl2OS2. The IUPAC name of this chemical is 4,5-dichlorodithiol-3-one. With the CAS registry number 1192-52-5 and EINECS 214-754-5, it is also named as 4,5-Dichloro-1,2-dithiacyclopentenone. In addition, this chemical should be stored at the temperature of 2-8°C.
The other characteristics of 3H-1,2-Dithiol-3-one,4,5-dichloro- can be summarized as: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.16; (4)ACD/LogD (pH 7.4): 1.16; (5)ACD/BCF (pH 5.5): 4.48; (6)ACD/BCF (pH 7.4): 4.48; (7)ACD/KOC (pH 5.5): 101.83; (8)ACD/KOC (pH 7.4): 101.83; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.701; (13)Molar Refractivity: 39.15 cm3; (14)Molar Volume: 101.1 cm3; (15)Polarizability: 15.52×10-24 cm3; (16)Surface Tension: 66 dyne/cm; (17)Enthalpy of Vaporization: 47.49 kJ/mol; (18)Vapour Pressure: 0.0433 mmHg at 25°C; (19)Exact Mass: 185.876761; (20)MonoIsotopic Mass: 185.876761; (21)Topological Polar Surface Area: 67.7; (22)Heavy Atom Count: 8; (23)Complexity: 165.
When you are using this chemical, please be cautious about it as the following:
It is not only toxic if swallowed, but also irritating to respiratory system and skin. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:O=C1SSC(/Cl)=C1/Cl
2. InChI:InChI=1/C3Cl2OS2/c4-1-2(5)7-8-3(1)6
3. InChIKey:QGSRKGWCQSATCL-UHFFFAOYAU
The following are the toxicity data which has been tested.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 13mg/kg (13mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07423, |