Cycloheptane,isothiocyanato- supplier

Name
CYCLOHEPTYL ISOTHIOCYANATE
EINECS
CAS No. 81542-16-7
Density 1.06 g/cm³
Solubility
Melting Point
Formula C₈H₁₃NS
Boiling Point 247.1 °C at 760 mmHg
Molecular Weight 155.264
Flash Point 102.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Cycloheptyl isothiocyanate;
PSA 44.45000
LogP 2.81200

Cycloheptane,isothiocyanato- Specification

The Cycloheptane,isothiocyanato-, with the CAS registry number 81542-16-7, is also known as Cycloheptyl isothiocyanate. This chemical's molecular formula is C₈H₁₃NS and molecular weight is 155.2605. What's more, both its IUPAC name and systematic name are the same which is called Isothiocyanatocycloheptane.

Physical properties about Cycloheptane,isothiocyanato- are: (1)ACD/LogP: 3.56; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.56; (4)ACD/LogD (pH 7.4): 3.56; (5)ACD/BCF (pH 5.5): 300.27; (6)ACD/BCF (pH 7.4): 300.27; (7)ACD/KOC (pH 5.5): 2065.43; (8)ACD/KOC (pH 7.4): 2065.43; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 47.24 cm³; (15)Molar Volume: 146 cm³; (16)Surface Tension: 35.7 dyne/cm; (17)Density: 1.06 g/cm³; (18)Flash Point: 102.8 °C; (19)Enthalpy of Vaporization: 46.47 kJ/mol; (20)Boiling Point: 247.1 °C at 760 mmHg; (21)Vapour Pressure: 0.0411 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N/C1CCCCCC1
(2) InChI: InChI=1/C8H13NS/c10-7-9-8-5-3-1-2-4-6-8/h8H,1-6H2
(3) InChIKey: ZGNJAJWMDQTLQC-UHFFFAOYAW

Product Name

CYCLOHEPTYL ISOTHIOCYANATE

Cycloheptane,isothiocyanato- Specification

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