Name: HEPTYL ISOTHIOCYANATE
SKU: 4426-83-9

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Basic Information

Molecular Structure:
CAS No.:	4426-83-9
Name:	HEPTYL ISOTHIOCYANATE
Article Data:	6

Formula:	C₈H₁₅NS
Molecular Weight:	157.28
Synonyms:	Isothiocyanicacid, heptyl ester (6CI,7CI,8CI);Heptyl isothiocyanate;
EINECS:	224-610-3
Density:	0.9g/cm³
Boiling Point:	229°Cat760mmHg
Flash Point:	90.1°C
Appearance:	clear yellow liquid
Hazard Symbols:	Xn
Risk Codes:	36/37/38-20/21/22
Safety:	36/37/39-26
PSA:	44.45000
LogP:	3.05960

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Specification

The Heptyl isothiocyanate with cas registry number of 4426-83-9, its system generated number is 0004426839. Its IUPAC name is 1-isothiocyanatoheptane. Its refractive index is 1.4905-1.4925. Its sensitive is moisture sensitive. And it is also called Heptyl isothiocyanate, GC 97%.

Physical properties about this chemical are: (1)XLogP3-AA: 4.5; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 1; (4)Rotatable Bond Count: 6; (5)Exact Mass: 157.09252; (6)MonoIsotopic Mass: 157.09252; (7)Topological Polar Surface Area: 44.4; (8)Heavy Atom Count: 10; (9)Formal Charge: 0; (10)Complexity: 106; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1.

Uses of Heptyl isothiocyanate: it can be used to produce 1-heptyl-3-(6-methyl-quinolin-2-yl)-thiourea at temperature of 150 ℃. The yield is about 71%.

R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. R36/37/38:Irritating to eyes, respiratory system and skin. S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.

When you are using this chemical, please be cautious about it as the following:
The Heptyl isothiocyanate irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
Besides this, Heptyl isothiocyanate is also harmful by inhalation and if swallowed.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3;
(2)SMILES: N(=C=S)CCCCCCC.