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51317-66-9

Basic Information
CAS No.: 51317-66-9
Name: 4-MORPHOLINOPHENYL ISOTHIOCYANATE
Article Data: 8
Molecular Structure:
Molecular Structure of 51317-66-9 (4-MORPHOLINOPHENYL ISOTHIOCYANATE)
Formula: C11H12N2OS
Molecular Weight: 220.295
Synonyms: 4-(4-Isothiocyanatophenyl)morpholine;4-(4-Morpholinyl)phenyl isothiocyanate;NSC 13703;
Density: 1.2 g/cm 3
Melting Point: 84 °C
Boiling Point: 394.4 °C at 760 mmHg
Flash Point: 192.3 °C
Hazard Symbols: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
Risk Codes:  Xn:Harmful;
">  Xn:Harmful;
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    Molecular Formula C11H12N2OS Molecular Weight 220.29 CAS Registry Number 51317-66-9 4-Morpholinophenyl isothiocyanate Synonyms4…

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Specification

The 4-Morpholinophenyl isothiocyanate, with CAS registry number of 51317-66-9,  is also known as 4-(4-isothiocyanatophenyl)morpholine, which is its systematic name. Its product belongs to the category of pharmacetical. It is a kind of harmful chemical, so you'd better be careful when you deal with it. And if in case of contacting with eyes or skin, seek medical advice immediately. 

The characteristics of this chemical are as followings: ((1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -4.13; (4)ACD/LogD (pH 7.4): -5.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 190.06Å2; (13)Flash Point: 390.8 °C; (14)Enthalpy of Vaporization: 120.55 kJ/mol; (15)Boiling Point: 722.6 °C at 760 mmHg; (16)Vapour Pressure: 4.13E-24 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C=N\c2ccc(N1CCOCC1)cc2
(2)InChI: InChI=1/C11H12N2OS/c15-9-12-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2
(3)InChIKey: AXUXRZZYZBZQAR-UHFFFAOYAK