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16220-05-6

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Basic Information
CAS No.: 16220-05-6
Name: alpha-methylphenethyl isothiocyanate
Article Data: 1
Molecular Structure:
Molecular Structure of 16220-05-6 (alpha-methylphenethyl isothiocyanate)
Formula: C10H11NS
Molecular Weight: 177.27
Synonyms: Isothiocyanicacid, a-methylphenethyl ester (8CI);Amphetamine isothiocyanate;b-Phenylisopropylisothiocyanate;α-methylphenethyl isothiocyanate;Isothiocyanic acid, α-methylphenethyl ester;(2-Isothiocyanatopropyl)benzene;
EINECS: 240-348-2
Density: 0.99 g/cm3
Boiling Point: 286.2 °C at 760 mmHg
Flash Point: 130.1 °C
PSA: 44.45000
LogP: 2.72040
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Specification

The Benzene,(2-isothiocyanatopropyl)-, with the CAS registry number 16220-05-6, is also known as α-methylphenethyl isothiocyanate. Its EINECS number is 240-348-2. This chemical's molecular formula is C10H11NS and molecular weight is 177.27. What's more, its systematic name is (2-isothiocyanatopropyl)benzene.

Physical properties of Benzene,(2-isothiocyanatopropyl)- are: (1)ACD/LogP: 3.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.82; (4)ACD/LogD (pH 7.4): 3.82; (5)ACD/BCF (pH 5.5): 469.05; (6)ACD/BCF (pH 7.4): 469.05; (7)ACD/KOC (pH 5.5): 2842.25; (8)ACD/KOC (pH 7.4): 2842.25; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 56.27 cm3; (15)Molar Volume: 177.4 cm3; (16)Polarizability: 22.3×10-24cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 130.1 °C; (20)Enthalpy of Vaporization: 50.42 kJ/mol; (21)Boiling Point: 286.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00461 mmHg at 25°C.

Uses of Benzene,(2-isothiocyanatopropyl)-: it can be used to produce 3-methyl-3,4-dihydro-2H-isoquinoline-1-thione at the temperature of 130 - 140 °C. It will need reagent polyphosphoric acid. The yield is about 100%.

Benzene,(2-isothiocyanatopropyl)- can be used to produce 3-methyl-3,4-dihydro-2H-isoquinoline-1-thione at the temperature of 130 - 140 °C

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/C(Cc1ccccc1)C
(2)InChI: InChI=1S/C10H11NS/c1-9(11-8-12)7-10-5-3-2-4-6-10/h2-6,9H,7H2,1H3
(3)InChIKey: AFKRLUUCCIMVQP-UHFFFAOYSA-N