Basic information
- Name:
Urea, N-2-propyn-1-yl-
- CAS No.:
5221-62-5
- Molecular Structure:
- Formula:
- C4H6N2O
- Molecular Weight:
- 98.1
- Synonyms:
- Urea,2-propynyl- (6CI,7CI,8CI,9CI);2-Propynylurea;N-Propargylurea;
- Density:
- 1.115g/cm3
- Melting Point:
- 130 °C
- Boiling Point:
- 181.629 °C at 760 mmHg
- Flash Point:
- 63.647 °C
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36/37/39 Details
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Specification
The Urea, N-2-propyn-1-yl-, with CAS registry number 5221-62-5, has the systematic name of prop-2-ynylurea. Besides this, it is also called N-prop-2-ynylurea. And the chemical formula of this chemical is C4H6N2O. Its molecular weight is 98.1.
Physical properties of Urea, N-2-propyn-1-yl-: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 16.854; (5)ACD/KOC (pH 7.4): 16.853; (6)#H bond acceptors: 3; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 55.12 Å2; (10)Index of Refraction: 1.493; (11)Molar Refractivity: 25.568 cm3; (12)Molar Volume: 87.94 cm3; (13)Polarizability: 10.136×10-24cm3; (14)Surface Tension: 48.728 dyne/cm; (15)Density: 1.116 g/cm3; (16)Flash Point: 63.647 °C; (17)Enthalpy of Vaporization: 41.789 kJ/mol; (18)Boiling Point: 181.629 °C at 760 mmHg; (19)Vapour Pressure: 0.844 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Urea, N-2-propyn-1-yl- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: C#CCNC(=O)N
(2)InChI: InChI=1/C4H6N2O/c1-2-3-6-4(5)7/h1H,3H2,(H3,5,6,7)
(3)InChIKey: LJPYJRMMPVFEKR-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C4H6N2O/c1-2-3-6-4(5)7/h1H,3H2,(H3,5,6,7)
(5)Std. InChIKey: LJPYJRMMPVFEKR-UHFFFAOYSA-N