- 4-Morpholinophenyl isothiocyanate
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Cas Database |
| Name |
4-Morpholinophenyl isothiocyanate |
EINECS | N/A |
| CAS No. | 51317-66-9 | Density | 1.2 g/cm 3 |
| PSA | N/A | LogP | N/A |
| Solubility | N/A | Melting Point |
84 °C |
| Formula | C11H12N2OS | Boiling Point | 394.4 °C at 760 mmHg |
| Molecular Weight | 220.295 | Flash Point | 192.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes |
 Xn:Harmful; |
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| Molecular Structure |
|
Hazard Symbols | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system |
| Synonyms |
4-(4-Isothiocyanatophenyl)morpholine;4-(4-Morpholinyl)phenyl isothiocyanate;NSC 13703; |
Article Data | 8 |
4-Morpholinophenyl isothiocyanate 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
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