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| CAS No.: | 2627-27-2 |
|---|---|
| Name: | 3-PHENYLPROPYL ISOTHIOCYANATE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C10H11NS |
| Molecular Weight: | 177.27 |
| Synonyms: | Isothiocyanicacid, 3-phenylpropyl ester (6CI,7CI,8CI);3-Phenylpropyl isothiocyanate;Phenylpropyl mustard oil; |
| EINECS: | 220-094-9 |
| Density: | 0.99 g/cm3 |
| Boiling Point: | 293.4 °C at 760 mmHg |
| Flash Point: | 135.1 °C |
| Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R34:Causes burns.; |
| Risk Codes: | R20/21/22; R34 |
| PSA: | 44.45000 |
| LogP: | 2.72200 |
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- Total:12 Page 1 of 1 1
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Specification
The Benzene,(3-isothiocyanatopropyl)-, with the CAS registry number 2627-27-2, is also known as 3-Phenylpropyl isothiocyanate and Phenylpropylisothiocyanate. Its EINECS registry number is 220-094-9. This chemical's molecular formula is C10H11NS and molecular weight is 177.27. What's more, both its IUPAC name and systematic name are the same which is called 3-Isothiocyanatopropylbenzene.
Physical properties about this chemical are: (1)ACD/LogP: 3.80; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 454.99; (6)ACD/BCF (pH 7.4): 454.99; (7)ACD/KOC (pH 5.5): 2780.99; (8)ACD/KOC (pH 7.4): 2780.99; (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: 1.545; (14)Molar Refractivity: 56.46 cm3; (15)Molar Volume: 178.3 cm3; (16)Polarizability: 22.38×10-24cm3; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 135.1 °C; (20)Enthalpy of Vaporization: 51.17 kJ/mol; (21)Boiling Point: 293.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00302 mmHg at 25 °C.
Uses of Benzene,(3-isothiocyanatopropyl): it can react with N1-(4-bromo-benzyl)-N1-pyridin-2-yl-butane-1,4-diamine to give 1-{4-[(4-Bromo-benzyl)-pyridin-2-yl-amino]-butyl}-3-(3-phenyl-propyl)-thiourea. The reaction occurs with solvent tetrahydrofuran on condition of ambient temperature. The yield is 55 %.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C=N\CCCc1ccccc1
(2) InChI: InChI=1/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
(3) InChIKey: GRUOGLPIAPZLHJ-UHFFFAOYAD