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Heptyl isothiocyanate

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Name

Heptyl isothiocyanate

EINECS 224-610-3
CAS No. 4426-83-9 Density 0.9g/cm3
PSA 44.45000 LogP 3.05960
Solubility N/A Melting Point N/A
Formula C8H15NS Boiling Point 229°Cat760mmHg
Molecular Weight 157.28 Flash Point 90.1°C
Transport Information N/A Appearance clear yellow liquid
Safety 36/37/39-26 Risk Codes 36/37/38-20/21/22
Molecular Structure Molecular Structure of 4426-83-9 (HEPTYL ISOTHIOCYANATE) Hazard Symbols HarmfulXn
Synonyms

Isothiocyanicacid, heptyl ester (6CI,7CI,8CI);Heptyl isothiocyanate;

Article Data 6

Heptyl isothiocyanate 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.

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