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40410

Sigma-Aldrich

N,N′-Dimethylurea

(sym.), ≥95.0% (HPLC), technical

Synonym(s):

1,3-Dimethylurea

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About This Item

Linear Formula:
(CH3NH)2CO
CAS Number:
96-31-1
Molecular Weight:
88.11
Beilstein:
1740672
EC Number:
202-498-7
MDL number:
MFCD00008286
UNSPSC Code:
12352100
PubChem Substance ID:
57649991
NACRES:
NA.22

grade

technical

Assay

≥95.0% (HPLC)

bp

268-270 °C (lit.)

mp

101-104 °C (lit.)
102-109 °C

SMILES string

CNC(=O)NC

InChI

1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)

InChI key

MGJKQDOBUOMPEZ-UHFFFAOYSA-N

Gene Information

human ... EPHX2(2053)
mouse ... Ephx2(13850)

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General description

N,N′-Dimethylurea (1,3-Dimethylurea), an alkyl urea derivative, is a nonlinear organic material. It forms needle-shaped crystals. It has been crystallized by using ethylacetate (solvent) and heptane (precipitant) by vapor diffusion technique. Its crystals has one molecule in each asymmetric unit. Molecules in crystal are linked by hydrogen bonds.

Application

N,N′-Dimethylurea is the suitable reagent used to investigate the polar structure of its crystals. It may be used in the Dowex-50W ion exchange resin-promoted solvent-free synthesis of N,N′-disubstituted-4-aryl-3,4-dihydropyrimidinones.

Storage Class Code

11 - Combustible Solids

WGK

WGK 1

Flash Point(F)

314.6 °F - closed cup

Flash Point(C)

157 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Polar structure of N,N'-dimethylurea crystals.
Perez-Folch J, et al.
Journal of Chemical Crystallography, 27(6), 367-369 (1997)
Nonlinear optical properties of N,N' dimethylurea.
Halbout JM, et al.
Applied Physics Letters, 37(10), 864-866 (1980)
Infrared spectra and configurations of alkylurea derivatives: Normal vibrations on N,N'-dimethyl-and tetramethylurea.
Rao CNR, et al.
Journal of Molecular Spectroscopy, 28(4), 526-535 (1968)
Dowex-promoted general synthesis of N, N'-disubstituted-4-aryl-3, 4-dihydropyrimidinones using a solvent-free Biginelli condensation protocol.
Singh K, et al.
Tetrahedron Letters, 47(25), 4205-4207 (2006)
Yishan Chen et al.
Physical chemistry chemical physics : PCCP, 13(16), 7384-7395 (2011-03-23)
The binding behaviors of the 27-membered macrocyclic triurea 1 towards the five anions, F(-), Cl(-), Br(-), I(-) and NO(3)(-), through multiple hydrogen-bonding interactions, were investigated at the B3LYP/6-311++G(d,p)//B3LYP/6-31(1)++G(d,p) (6-31(1)++G(d,p) is a hybrid basis set; for more details see computational methods)
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