Benzene,1-isothiocyanato-2-methyl-4-nitro- supplier

Name
2-METHYL-4-NITROPHENYL ISOTHIOCYANATE
EINECS
CAS No. 135805-96-8
Density 1.28 g/cm³
Solubility
Melting Point 82 °C
Formula C₈H₆N₂O₂S
Boiling Point 354.1 °C at 760 mmHg
Molecular Weight 194.214
Flash Point 168 °C
Transport Information
Appearance off-white solid
Safety
Risk Codes Xi:;
Molecular Structure
Hazard Symbols Xi
Synonyms (2-Methyl-4-nitrophenyl)isothiocyanate;
PSA 90.27000
LogP 3.16070

Benzene,1-isothiocyanato-2-methyl-4-nitro- Specification

The Benzene,1-isothiocyanato-2-methyl-4-nitro-, with CAS registry number 135805-96-8, belongs to the following product category: Isothiocyanate. It has the systematic name of 1-isothiocyanato-2-methyl-4-nitrobenzene. And the chemical formula of this chemical is C₈H₆N₂O₂S.

Physical properties of Benzene,1-isothiocyanato-2-methyl-4-nitro-: (1)ACD/LogP: 4.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.08; (4)ACD/LogD (pH 7.4): 4.08; (5)ACD/BCF (pH 5.5): 742.78; (6)ACD/BCF (pH 7.4): 742.78; (7)ACD/KOC (pH 5.5): 3949.68; (8)ACD/KOC (pH 7.4): 3949.68; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 90.27 Å²; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 52.71 cm³; (15)Molar Volume: 150.7 cm³; (16)Polarizability: 20.89×10^-24cm³; (17)Surface Tension: 47.1 dyne/cm; (18)Density: 1.28 g/cm³; (19)Flash Point: 168 °C; (20)Enthalpy of Vaporization: 57.55 kJ/mol; (21)Boiling Point: 354.1 °C at 760 mmHg; (22)Vapour Pressure: 7E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(c(\N=C=S)cc1)C
(2)InChI: InChI=1/C8H6N2O2S/c1-6-4-7(10(11)12)2-3-8(6)9-5-13/h2-4H,1H3
(3)InChIKey: JEWJPETZSUMXII-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H6N2O2S/c1-6-4-7(10(11)12)2-3-8(6)9-5-13/h2-4H,1H3
(5)Std. InChIKey: JEWJPETZSUMXII-UHFFFAOYSA-N

Product Name

2-METHYL-4-NITROPHENYL ISOTHIOCYANATE

Benzene,1-isothiocyanato-2-methyl-4-nitro- Specification

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