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6068-90-2

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Basic Information
CAS No.: 6068-90-2
Name: Cyclopropylmethyl isothiocyanate
Molecular Structure:
Molecular Structure of 6068-90-2 (Cyclopropylmethyl isothiocyanate)
Formula: C5H7NS
Molecular Weight: 113.18
Synonyms: (Isothiocyanatomethyl)cyclopropane;
Density: 1.16 g/cm3
Boiling Point: 191.2 °C at 760 mmHg
Flash Point: 63.7 °C
Hazard Symbols: CorrosiveC,ToxicT
Risk Codes:  C:Corrosive;
">  C:Corrosive;
PSA: 44.45000
LogP: 1.49920
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Specification

This chemical is called Cyclopropylmethyl isothiocyanate, and its systematic name is (isothiocyanatomethyl)cyclopropane. With the molecular formula of C5H7NS, its molecular weight is 113.18. The CAS registry number of this chemical is 6068-90-2. Additionally, its product category is Ring Systems.

Other characteristics of the Cyclopropylmethyl isothiocyanate can be summarised as followings: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5): 14.65; (6)ACD/BCF (pH 7.4): 14.65; (7)ACD/KOC (pH 5.5): 237.79; (8)ACD/KOC (pH 7.4): 237.79; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 33.41 cm3; (15)Molar Volume: 97.4 cm3; (16)Polarizability: 13.24×10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.16 g/cm3; (19)Flash Point: 63.7 °C; (20)Enthalpy of Vaporization: 40.99 kJ/mol; (21)Boiling Point: 191.2 °C at 760 mmHg; (22)Vapour Pressure: 0.723 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: S=C=N\CC1CC1
2.InChI: InChI=1/C5H7NS/c7-4-6-3-5-1-2-5/h5H,1-3H2
3.InChIKey: YRJONJBJAYHHQB-UHFFFAOYAU