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50816-31-4

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Basic Information
CAS No.: 50816-31-4
Name: 1,3-DIETHYLUREA
Molecular Structure:
Molecular Structure of 50816-31-4 (1,3-DIETHYLUREA)
Formula: C5H12N2O
Molecular Weight: 116.16
Synonyms: Diethylurea;LABOTEST-BB LT01690259;Diethylurea symmetrical;N,N'-Diethylurea;
EINECS: 256-787-8
Density: 0.975 g/cm3
Melting Point: 112-113 °C(lit.)
Boiling Point: 174.8 °C at 760 mmHg
Flash Point: 59.5 °C
PSA: 41.13000
LogP: 1.10720
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Specification

The CAS register number of Urea, diethyl- is 50816-31-4. It also can be called as Diethylurea symmetrical and the systematic name about this chemical is 1,1-diethylurea. The molecular formula about this chemical is C5H12N2O and the molecular weight is 116.16.

Physical properties about Urea, diethyl- are: (1)ACD/LogP: -0.22; (2)ACD/LogD (pH 5.5): -0.22; (3)ACD/LogD (pH 7.4): -0.22; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 18.13; (7)ACD/KOC (pH 7.4): 18.13; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 23.55 Å2; (12)Index of Refraction: 1.457; (13)Molar Refractivity: 32.49 cm3; (14)Molar Volume: 119.1 cm3; (15)Polarizability: 12.88x10-24cm3; (16)Surface Tension: 35.5 dyne/cm; (17)Density: 0.975 g/cm3; (18)Flash Point: 59.5 °C; (19)Enthalpy of Vaporization: 41.11 kJ/mol; (20)Boiling Point: 174.8 °C at 760 mmHg; (21)Vapour Pressure: 1.19 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)N(CC)CC
(2)InChI: InChI=1/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)
(3)InChIKey: TUMNHQRORINJKE-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)
(5)Std. InChIKey: TUMNHQRORINJKE-UHFFFAOYSA-N