CAS No.4404-51-7,2-METHYLBUTYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4404-51-7
Name:	2-METHYLBUTYL ISOTHIOCYANATE

Formula:	C₆H₁₁NS
Molecular Weight:	129.226
Synonyms:	Isothiocyanicacid, 2-methylbutyl ester (7CI,8CI);1-Isothiocyanato-2-methylbutane;
Density:	0.92 g/cm³
Boiling Point:	185.1 °C at 760 mmHg
Flash Point:	59.4 °C
Risk Codes:	23/24/25
Safety:	36/37/39-45
Transport Information:	UN 2810
PSA:	44.45000
LogP:	2.13530

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Specification

The Butane, 1-isothiocyanato-2-methyl-, with the CAS registry number of 4404-51-7, is also known as 2-Methylbutyl isothiocyanate. This chemical's molecular formula is C₆H₁₁NS and molecular weight is 129.22. What's more, its IUPAC name is 1-Isothiocyanato-2-methylbutane. In addition, it must be stored in airtight containers and placed in a dry, ventilated place. Meanwhile, it should be avoided contact with light.

Physical properties about Butane, 1-isothiocyanato-2-methyl- are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 90.96; (6)ACD/BCF (pH 7.4): 90.96; (7)ACD/KOC (pH 5.5): 878.56; (8)ACD/KOC (pH 7.4): 878.56; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 40.2 cm³; (15)Molar Volume: 140.4 cm³; (16)Surface Tension: 26.8 dyne/cm; (17)Density: 0.92 g/cm³; (18)Flash Point: 59.4 °C; (19)Enthalpy of Vaporization: 40.4 kJ/mol; (20)Boiling Point: 185.1 °C at 760 mmHg; (21)Vapour Pressure: 0.973 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is toxic by inhalation, in contact with skin and if swallowed. During using it, 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 where possible).

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/CC(C)CC
(2) InChI: InChI=1/C6H11NS/c1-3-6(2)4-7-5-8/h6H,3-4H2,1-2H3
(3) InChIKey: MKWQGOSIKKPMLW-UHFFFAOYAN