CAS No.3386-42-3,2,5-DICHLOROPHENYL ISOTHIOCYANATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3386-42-3
Name:	2,5-DICHLOROPHENYL ISOTHIOCYANATE
Article Data:	1

Formula:	C₇H₃Cl₂NS
Molecular Weight:	204.08
Synonyms:	Isothiocyanicacid, 2,5-dichlorophenyl ester (7CI,8CI);2,5-Dichlorophenyl isothiocyanate;
Density:	1.37 g/cm³
Boiling Point:	305.9 °C at 760 mmHg
Flash Point:	138.8 °C
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-27-36/37/39-45
PSA:	44.45000
LogP:	3.72770

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Specification

The CAS register number of Benzene,1,4-dichloro-2-isothiocyanato- is 3386-42-3. It also can be called as 2,5-Dichlorophenyl isothiocyanate and the systematic name about this chemical is 1,4-dichloro-2-isothiocyanatobenzene. The molecular formula about this chemical is C₇H₃Cl₂NS and the molecular weight is 204.08. It belongs to the following product categories which include Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates and so on.

Physical properties about Benzene,1,4-dichloro-2-isothiocyanato- are: (1)ACD/LogP: 4.42; (2)ACD/LogD (pH 5.5): 4.42; (3)ACD/LogD (pH 7.4): 4.42; (4)ACD/BCF (pH 5.5): 1353.73; (5)ACD/BCF (pH 7.4): 1353.73; (6)ACD/KOC (pH 5.5): 6069.45; (7)ACD/KOC (pH 7.4): 6069.45; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 44.45 Å²; (11)Index of Refraction: 1.614; (12)Molar Refractivity: 51.83 cm³; (13)Molar Volume: 148.6 cm³; (14)Polarizability: 20.54x10^-24cm³; (15)Surface Tension: 40.9 dyne/cm; (16)Density: 1.37 g/cm³; (17)Flash Point: 138.8 °C; (18)Enthalpy of Vaporization: 52.46 kJ/mol; (19)Boiling Point: 305.9 °C at 760 mmHg; (20)Vapour Pressure: 0.00144 mmHg at 25 °C.

Uses of Benzene,1,4-dichloro-2-isothiocyanato-: it can be used to produce C₁₅H₁₄Cl₂N₆S₂ with 2-acetylpyridine thiocarbonohydrazone. This reaction will need reagent of dimethylformamide. The reaction time is 30 min with ambient temperature. The yield is about 96%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to use this chemical, wear suitable protective clothing, gloves and eye/face protection. If it stains your clothing, please take off immediately all contaminated clothing. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(Cl)cc1/N=C=S
(2)InChI: InChI=1/C7H3Cl2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
(3)InChIKey: JHTPBGFVWWSHDL-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C7H3Cl2NS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
(5)Std. InChIKey: JHTPBGFVWWSHDL-UHFFFAOYSA-N