-
Name
2-ISOPROPYL-6-METHYLPHENYL ISOTHIOCYANATE
- EINECS
- CAS No. 306935-86-4
- Density 0.99 g/cm3
- Solubility
- Melting Point
- Formula C11H13NS
- Boiling Point 287.6 °C at 760 mmHg
- Molecular Weight 191.2926
- Flash Point 131 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
-
Hazard Symbols
C,
F
- Synonyms 1-Isopropyl-2-isothiocyanato-3-methylbenzene;
- PSA 44.45000
- LogP 3.85270
Benzene,2-isothiocyanato-1-methyl-3-(1-methylethyl)- Specification
The Benzene,2-isothiocyanato-1-methyl-3-(1-methylethyl)-, with the CAS registry number 306935-86-4, is also known as 1-Isopropyl-2-isothiocyanato-3-methylbenzene. It belongs to the product category of Isothiocyanate. This chemical's molecular formula is C11H13NS and molecular weight is 191.29. Its systematic name is called 2-isothiocyanato-1-methyl-3-(propan-2-yl)benzene. When you are using this chemical, please be cautious about it. This chemical may destroy living tissue on contact. In addition, it is toxic.
Physical properties of Benzene,2-isothiocyanato-1-methyl-3-(1-methylethyl)-: (1)ACD/LogP: 5.04; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.04; (4)ACD/LogD (pH 7.4): 5.04; (5)ACD/BCF (pH 5.5): 3973.06; (6)ACD/BCF (pH 7.4): 3973.06; (7)ACD/KOC (pH 5.5): 13117.38; (8)ACD/KOC (pH 7.4): 13117.38; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.543; (12)Molar Refractivity: 60.51 cm3; (13)Molar Volume: 191.8 cm3; (14)Surface Tension: 30.3 dyne/cm; (15)Density: 0.99 g/cm3; (16)Flash Point: 131 °C; (17)Enthalpy of Vaporization: 50.56 kJ/mol; (18)Boiling Point: 287.6 °C at 760 mmHg; (19)Vapour Pressure: 0.00426 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/c1c(cccc1C(C)C)C
(2)InChI: InChI=1/C11H13NS/c1-8(2)10-6-4-5-9(3)11(10)12-7-13/h4-6,8H,1-3H3
(3)InChIKey: RDFPHTAQERHCES-UHFFFAOYAN
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