CAS No.4426-79-3,SEC-BUTYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4426-79-3
Name:	SEC-BUTYL ISOTHIOCYANATE
Article Data:	16

Formula:	C₅H₉NS
Molecular Weight:	115.199
Synonyms:	Isothiocyanicacid, sec-butyl ester (6CI,7CI,8CI);1-Methylpropyl isothiocyanate;2-Butylisothiocyanate;2-Isothiocyanatobutane;sec-Butyl isothiocyanate;
EINECS:	224-609-8
Density:	0.92 g/cm³
Boiling Point:	159.5 °C at 760 mmHg
Flash Point:	44.2 °C
Risk Codes:	23/24/25-36/37/38
Safety:	26-27-38
PSA:	44.45000
LogP:	1.88770

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Specification

The Butane,2-isothiocyanato-, with the CAS registry number 4426-79-3, is also known as 2-Butyl isothiocyanate, 98%. Its EINECS registry number is 224-609-8. This chemical's molecular formula is C₅H₉NS and molecular weight is 115.19666. Its IUPAC name is called 2-isothiocyanatobutane. The product should be sealed and stored in dry and well-ventilated place.

Physical properties of Butane,2-isothiocyanato-: (1)ACD/LogP: 2.35; (2)ACD/LogD (pH 5.5): 2.35; (3)ACD/LogD (pH 7.4): 2.35; (4)ACD/BCF (pH 5.5): 35.9; (5)ACD/BCF (pH 7.4): 35.9; (6)ACD/KOC (pH 5.5): 451.56; (7)ACD/KOC (pH 7.4): 451.56; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.485; (11)Molar Refractivity: 35.59 cm³; (12)Molar Volume: 124.1 cm³; (13)Surface Tension: 26.1 dyne/cm; (14)Density: 0.92 g/cm³; (15)Flash Point: 44.2 °C; (16)Enthalpy of Vaporization: 37.98 kJ/mol; (17)Boiling Point: 159.5 °C at 760 mmHg; (18)Vapour Pressure: 3.24 mmHg at 25°C.

Preparation: this chemical can be prepared by sec-butylamine and carbon disulfide. This reaction will need reagent DCCD.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Besides, you should take off immediately all contaminated clothing when you have used it. In case of insufficient ventilation wear suitable respiratory equipment.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(C)N=C=S
(2)InChI: InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
(3)InChIKey: TUFJIDJGIQOYFY-UHFFFAOYSA-N