4-Bromo-3-chlorophenyl isothiocyanate supplier

Name
4-BROMO-3-CHLOROPHENYL ISOTHIOCYANATE
EINECS
CAS No. 32118-33-5
Article Data2
CAS DataBase
Density 1.636 g/cm³
Solubility
Melting Point
Formula C₇H₃BrClNS
Boiling Point 330.1 °C at 760 mmHg
Molecular Weight 248.531
Flash Point 153.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols T
Synonyms Isothiocyanicacid, 4-bromo-3-chlorophenyl ester (8CI);3-Chloro-4-bromophenylisothiocyanate;
PSA 44.45000
LogP 3.83680

4-Bromo-3-chlorophenyl isothiocyanate Specification

The Benzene,1-bromo-2-chloro-4-isothiocyanato-, with CAS registry number 32118-33-5, has the systematic name of 1-bromo-2-chloro-4-isothiocyanatobenzene. And its IUPAC name is the same one. Its classification code is Drug / Therapeutic Agent. What's more, this chemical should be kept cold.

Physical properties of Benzene,1-bromo-2-chloro-4-isothiocyanato-: (1)ACD/LogP: 4.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.66; (4)ACD/LogD (pH 7.4): 4.66; (5)ACD/BCF (pH 5.5): 2031.66; (6)ACD/BCF (pH 7.4): 2031.66; (7)ACD/KOC (pH 5.5): 8116.28; (8)ACD/KOC (pH 7.4): 8116.28; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 54.79 cm³; (15)Molar Volume: 151.8 cm³; (16)Polarizability: 21.72×10^-24cm³; (17)Surface Tension: 43.8 dyne/cm; (18)Enthalpy of Vaporization: 54.99 kJ/mol; (19)Vapour Pressure: 0.000326 mmHg at 25°C.

Uses of Benzene,1-bromo-2-chloro-4-isothiocyanato-: it can be used to produce 4-(6,7-dimethoxy-quinazolin-4-yl)-piperazine-1-carbothioic acid (4-bromo-3-chloro-phenyl)-amide. This reaction will need solvent dimethylformamide. The reaction temperature is 20 ℃. The yield is about 89%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(/N=C=S)ccc1Br
(2)InChI: InChI=1/C7H3BrClNS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
(3)InChIKey: NYJNWHXQEZOISL-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C7H3BrClNS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
(5)Std. InChIKey: NYJNWHXQEZOISL-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	150mg/kg (150mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 121, 1971.

Product Name

4-BROMO-3-CHLOROPHENYL ISOTHIOCYANATE

4-Bromo-3-chlorophenyl isothiocyanate Specification

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