4-Morpholinophenyl isothiocyanate supplier

Name
4-MORPHOLINOPHENYL ISOTHIOCYANATE
EINECS
CAS No. 51317-66-9
Article Data8
CAS DataBase
Density 1.2 g/cm ³
Solubility
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
Appearance
Safety
Risk Codes Xn:Harmful;
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;
PSA
LogP

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

Product Name

4-MORPHOLINOPHENYL ISOTHIOCYANATE

4-Morpholinophenyl isothiocyanate Specification

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