Related Searches: Thiazole,2-chloro-5-(chloromethyl)-, 2-Chloro-5-(chloromethyl)pyridine, 2-amino-5-methyl thiazole, 2-Chloro-5-nitropyridine, 2-Chloro-5-fluoropyridine, View all

Thiazole,2-chloro-5-(chloromethyl)-(CAS No. 105827-91-6)

Thiazole,2-chloro-5-(chloromethyl)- C4H3Cl2NS (cas 105827-91-6) Molecular Structure

105827-91-6 Structure

Identification and Related Records

【Name】
Thiazole,2-chloro-5-(chloromethyl)-
【Iupac name】
2-chloro-5-(chloromethyl)-1,3-thiazole
【CAS Registry number】
105827-91-6
【Synonyms】
2-Chloro-5-(chloromethyl)thiazole
2-Chloro-5-chloromethyl-1,3-thiazole
2-Chloro-5-thiazolylmethyl chloride
5-Chloromethyl-2-chloro-1,3-thiazole
【EINECS(EC#)】
429-830-5
【Molecular Formula】
C4H3Cl2NS (Products with the same molecular formula)
【Molecular Weight】
168.04432
【Inchi】
InChI=1S/C4H3Cl2NS/c5-1-3-2-7-4(6)8-3/h2H,1H2
【InChIKey】
VRMUIVKEHJSADG-UHFFFAOYSA-N
【Canonical SMILES】
C1=C(SC(=N1)Cl)CCl
【MOL File】
105827-91-6.mol

Chemical and Physical Properties

【Appearance】
white to pale yellow crystal or colorless liquid
【Density】
1.503g/cm3
【Melting Point】
31
【Boiling Point】
268.6°Cat760mmHg
【Vapour】
0.0126mmHg at 25°C
【Refractive Index】
1.583
【Flash Point】
116.3°C
【Water】
insoluble in water, soluble in dichloromethane, chloroform, carbon tetrachloride and other solvents
【Solubilities】
insoluble in water, soluble in dichloromethane, chloroform, carbon tetrachloride and other solvents
【Computed Properties】
Molecular Weight:168.04432 [g/mol]
Molecular Formula:C4H3Cl2NS
XLogP3-AA:2.3
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:1
Exact Mass:166.936325
MonoIsotopic Mass:166.936325
Topological Polar Surface Area:41.1
Heavy Atom Count:8
Formal Charge:0
Complexity:80.4
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xi: Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
26-37
【Hazard Note】

Irritant

【Specification】

The IUPAC name?of?2-Chloro-5-chloromethylthiazole is?2-chloro-5-(chloromethyl)-1,3-thiazole. With the?CAS registry number 105827-91-6,?it is also named as Thiazole, 2-chloro-5-(chloromethyl)-.?The product's categories are?halometyl; miscellaneous; API; thiazoles. It is?white to pale yellow crystal or colorless liquid?which is insoluble in water, soluble in dichloromethane, chloroform, carbon tetrachloride and other solvents.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 5.32; (6)ACD/BCF (pH 7.4): 5.32; (7)ACD/KOC (pH 5.5): 115.18; (8)ACD/KOC (pH 7.4): 115.18; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.583; (13)Molar Refractivity: 37.38 cm3; (14)Molar Volume: 111.7 cm3; (15)Polarizability: 14.82×10-24 cm3; (16)Surface Tension: 48.9 dyne/cm; (17)Enthalpy of Vaporization: 48.63 kJ/mol; (18)Vapour Pressure: 0.0126 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 166.936325; (21)MonoIsotopic Mass: 166.936325; (22)Topological Polar Surface Area: 41.1; (23)Heavy Atom Count: 8; (24)Complexity: 80.4.

Preparation?of 2-Chloro-5-chloromethylthiazole:?Adding?2-chloro-3-isothiocyanato-prop-1-ene and chloroform in the reaction flask, and then adding dropwise sulfuryl chloride at?an internal temperature of 30 °C. After dropping, the?reaction carries on at room temperature 2.5h and then the internal temperature rises to 36 °C, After the reaction, solvent and the remaining?sulfuryl chloride?are?distilled to remove.?The residue is dissolved in dichloromethane, and?using NaHCO3 solution and water washing respectively,?drying, distilling to remove the solvent (under vacuum) to get the products.

Uses of 2-Chloro-5-chloromethylthiazole: It?is used as pharmaceutical and agrochemical intermediate.?It is also used as intermediate of insecticides Thiamethoxam and?Clothianidin.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?If you want to contact this product, you must wear suitable gloves.

People can use the following data to convert to the molecule structure.
1. SMILES:ClCc1sc(Cl)nc1
2.?InChI:InChI=1/C4H3Cl2NS/c5-1-3-2-7-4(6)8-3/h2H,1H2?
3.?InChIKey:VRMUIVKEHJSADG-UHFFFAOYAF

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