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| CAS No.: | 18060-79-2 |
|---|---|
| Name: | ISOTHIOCYANIC ACID 4-PENTEN-1-YL ESTER |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C6H9NS |
| Molecular Weight: | 127.21 |
| Synonyms: | 4-Penten-1-yl isothiocyanate;Isothiocyanic acid pent-4-enyl ester;5-Isothiocyanatopent-1-ene; |
| Density: | 0.9 g/cm3 |
| Boiling Point: | 182.8 °C at 760 mmHg |
| Flash Point: | 57.8 °C |
| Risk Codes: | 36 |
| Safety: | 26 |
| PSA: | 44.45000 |
| LogP: | 2.05540 |
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- Total:21 Page 1 of 1 1
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Specification
The 1-Pentene,5-isothiocyanato-, with the CAS registry number 18060-79-2, is also known as 4-Penten-1-yl isothiocyanate. This chemical's molecular formula is C6H9NS and molecular weight is 127.21. What's more, its systematic name is 5-Isothiocyanatopent-1-ene.
Physical properties of 1-Pentene,5-isothiocyanato- are: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.68; (4)ACD/LogD (pH 7.4): 2.68; (5)ACD/BCF (pH 5.5): 63.54; (6)ACD/BCF (pH 7.4): 63.54; (7)ACD/KOC (pH 5.5): 679.55; (8)ACD/KOC (pH 7.4): 679.55; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 40.38 cm3; (15)Molar Volume: 141.2 cm3; (16)Polarizability: 16.01×10-24 cm3; (17)Surface Tension: 28.7 dyne/cm; (18)Density: 0.9 g/cm3; (19)Flash Point: 57.8 °C; (20)Enthalpy of Vaporization: 40.18 kJ/mol; (21)Boiling Point: 182.8 °C at 760 mmHg; (22)Vapour Pressure: 1.09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C=CCCCN=C=S
(2)InChI: InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2
(3)InChIKey: DBISBKDNOKIADM-UHFFFAOYSA-N