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135949-98-3

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Basic Information
CAS No.: 135949-98-3
Name: tert-Butyl1-mercapto-3-phenylpropan-2-ylcarbamate
Molecular Structure:
Molecular Structure of 135949-98-3 (tert-Butyl1-mercapto-3-phenylpropan-2-ylcarbamate)
Formula: C14H21NO2S
Molecular Weight: 267.392
Synonyms: tert-butyl 1-mercapto-3-phenylpropan-2-ylcarbamate
Density: 1.077g/cm3
Boiling Point: 397 °C at 760 mmHg
Flash Point: 193.9 °C
PSA: 80.62000
LogP: 3.25660
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    CHEAP PRICE AND GOOD QUALITYAppearance:white powder Storage:At cool and dry place Package:5g;10g;100g;500g;1kg;25kg Application:PHARMACEUTICAL INTERMEDIATES Transportation:BY AIR

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  • tert-Butyl1-mercapto-3-phenylpropan-2-ylcarbamate

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Specification

The Tert-Butyl1-mercapto-3-phenylpropan-2-ylcarbamate, with CAS registry number 135949-98-3, has the systematic name of tert-butyl (1-benzyl-2-sulfanylethyl)carbamate. Besides this, it is also called tert-Butyl1-mercapto-3-phenylpropan-2-ylcarbamate. And the chemical formula of this chemical is C14H21NO2S.

Physical properties of Tert-Butyl1-mercapto-3-phenylpropan-2-ylcarbamate: (1)ACD/LogP: 3.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.96; (4)ACD/LogD (pH 7.4): 3.96; (5)ACD/BCF (pH 5.5): 605.07; (6)ACD/BCF (pH 7.4): 602.83; (7)ACD/KOC (pH 5.5): 3410.46; (8)ACD/KOC (pH 7.4): 3397.83; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 77.13 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 76.78 cm3; (15)Molar Volume: 248 cm3; (16)Polarizability: 30.44×10-24cm3; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.077 g/cm3; (19)Flash Point: 193.9 °C; (20)Enthalpy of Vaporization: 64.74 kJ/mol; (21)Boiling Point: 397 °C at 760 mmHg; (22)Vapour Pressure: 1.64E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)CS
(2)InChI: InChI=1/C14H21NO2S/c1-14(2,3)17-13(16)15-12(10-18)9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,15,16)
(3)InChIKey: PYBYEBRVJRDWPB-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)15-12(10-18)9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,15,16)
(5)Std. InChIKey: PYBYEBRVJRDWPB-UHFFFAOYSA-N