-
Name
2,4-DICHLOROBENZYL ISOTHIOCYANATE
- EINECS
- CAS No. 18967-41-4
- Article Data3
- CAS DataBase
- Density 1.32 g/cm3
- Solubility
- Melting Point 26 °C
- Formula C8H5Cl2NS
- Boiling Point 309.87 °C at 760 mmHg
- Molecular Weight 218.106
- Flash Point 141.204 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Isothiocyanicacid, 2,4-dichlorobenzyl ester (8CI);Toluene, 2,4-dichloro-a-isothiocyanato- (6CI);2,4-Dichloro-1-(isothiocyanatomethyl)benzene;2,4-Dichlorobenzyl isothiocyanate;
- PSA 44.45000
- LogP 3.59620
Benzene,2,4-dichloro-1-(isothiocyanatomethyl)- Specification
The Benzene, 2, 4-dichloro-1-(isothiocyanatomethyl)-, with the CAS registry number 18967-41-4, is also known as 2, 4-Dichlorobenzyl isothiocyanate. This chemical's molecular formula is C8H5Cl2NS and molecular weight is 218.1. What's more, its IUPAC name is 2, 4-Dichloro-1-(isothiocyanatomethyl)benzene.
Physical properties about Benzene, 2, 4-dichloro-1-(isothiocyanatomethyl)- are: (1)ACD/LogP: 4.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.564; (4)ACD/LogD (pH 7.4): 4.564; (5)ACD/BCF (pH 5.5): 1732.093; (6)ACD/BCF (pH 7.4): 1732.093; (7)ACD/KOC (pH 5.5): 7240.469; (8)ACD/KOC (pH 7.4): 7240.469; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 56.444 cm3; (15)Molar Volume: 164.785 cm3; (16)Polarizability: 22.376×10-24 cm3; (17)Surface Tension: 40.103 dyne/cm; (18)Density: 1.324 g/cm3; (19)Flash Point: 141.204 °C; (20)Enthalpy of Vaporization: 52.869 kJ/mol; (21)Boiling Point: 309.87 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1cc(c(cc1Cl)Cl)CN=C=S
(2) InChI: InChI=1/C8H5Cl2NS/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
(3) InChIKey: JZHPXEMPVDMDFB-UHFFFAOYAE
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