Benzene,(3-isothiocyanatopropyl)- supplier

Name
3-PHENYLPROPYL ISOTHIOCYANATE
EINECS 220-094-9
CAS No. 2627-27-2
Article Data13
CAS DataBase
Density 0.99 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₁NS
Boiling Point 293.4 °C at 760 mmHg
Molecular Weight 177.27
Flash Point 135.1 °C
Transport Information
Appearance
Safety
Risk Codes R20/21/22; R34
Molecular Structure
Hazard Symbols R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R34:Causes burns.;
Synonyms Isothiocyanicacid, 3-phenylpropyl ester (6CI,7CI,8CI);3-Phenylpropyl isothiocyanate;Phenylpropyl mustard oil;
PSA 44.45000
LogP 2.72200

Benzene,(3-isothiocyanatopropyl)- 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

Product Name

3-PHENYLPROPYL ISOTHIOCYANATE

Benzene,(3-isothiocyanatopropyl)- Specification

Related Products

Hot Products