CAS No.6590-93-8,3,5-DICHLOROPHENYL ISOTHIOCYANATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	6590-93-8
Name:	3,5-DICHLOROPHENYL ISOTHIOCYANATE
Article Data:	8

Formula:	C₇H₃Cl₂NS
Molecular Weight:	204.08
Synonyms:	Isothiocyanicacid, 3,5-dichlorophenyl ester (7CI,8CI);1,3-Dichloro-5-isothiocyanatobenzene;3,5-Dichlorophenyl isothiocyanate;
EINECS:	-0
Density:	1.37 g/cm³
Melting Point:	47-50 °C(lit.)
Boiling Point:	315.1 °C at 760 mmHg
Flash Point:	144.4 °C
Hazard Symbols:	C
Risk Codes:	34
Safety:	22-26-36/37/39-45
Transport Information:	2928
PSA:	44.45000
LogP:	3.72770

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Specification

The CAS register number of Benzene,1,3-dichloro-5-isothiocyanato- is 6590-93-8. It also can be called as 3,5-Dichlorophenyl isothiocyanate and the systematic name about this chemical is 1,3-dichloro-5-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,1,3-dichloro-5-isothiocyanato- are: (1)ACD/LogP: 4.68; (2)ACD/LogD (pH 5.5): 4.68; (3)ACD/LogD (pH 7.4): 4.68; (4)ACD/BCF (pH 5.5): 2129.57; (5)ACD/BCF (pH 7.4): 2129.57; (6)ACD/KOC (pH 5.5): 8394.37; (7)ACD/KOC (pH 7.4): 8394.37; (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: 144.4 °C; (18)Enthalpy of Vaporization: 53.42 kJ/mol; (19)Boiling Point: 315.1 °C at 760 mmHg; (20)Vapour Pressure: 0.000825 mmHg at 25 °C.

Uses of Benzene,1,3-dichloro-5-isothiocyanato-: it can be used to produce 1-(3,5-dichloro-phenyl)-3-isobutyl-thiourea with isobutylamine. This reaction will need reagent of ethanol. This reaction needs heating. The reaction time is 2 hours. The yield is about 70%.

When you are using this chemical, please be cautious about it as the following:
This chemical cause burns. When you are using it, do not breathe dust. If you want to use this chemical, 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.)

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(/N=C=S)cc(Cl)c1
(2)InChI: InChI=1/C7H3Cl2NS/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
(3)InChIKey: JLEMKZDHFGCHLO-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H3Cl2NS/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
(5)Std. InChIKey: JLEMKZDHFGCHLO-UHFFFAOYSA-N