1-(Cyanomethyl)urea - CAS 5962-07-2

Catalog:	BB030438
Product Name:	1-(Cyanomethyl)urea
CAS:	5962-07-2
Synonyms:	cyanomethylurea; cyanomethylurea

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Computed Properties

IUPAC Name:	cyanomethylurea
Description:	1-(Cyanomethyl)urea (CAS# 5962-07-2) is used in lithium secondary batteries.
Molecular Weight:	99.09
Molecular Formula:	C3H5N3O
Canonical SMILES:	C(C#N)NC(=O)N
InChI:	InChI=1S/C3H5N3O/c4-1-2-6-3(5)7/h2H2,(H3,5,6,7)
InChI Key:	OYJHKYGWYYYRBV-UHFFFAOYSA-N
Boiling Point:	264.6 °C at 760 mmHg
Density:	1.222 g/cm³
Appearance:	Violet powder
LogP:	0.26948

Publication Number	Title	Priority Date
CN-109563033-A	Aliphatic Prolinamide derivatives	20160621
KR-101401732-B1	Method for producing graphene using radiation	20121011
KR-20140046927-A	Method for producing graphene using radiation	20121011
JP-2006045498-A	Water-absorbing resin composition and method for producing the same	20040707
JP-4722546-B2	Water-absorbing resin composition and method for producing the same	20040707

PMID	Publication Date	Title	Journal
23089863	20121101	Prebiotic synthesis of simple sugars by photoredox systems chemistry	Nature chemistry
16283749	20051101	Structure of model peptides based on Nephila clavipes dragline silk spidroin (MaSp1) studied by 13C cross polarization/magic angle spinning NMR	Biomacromolecules

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Related Functional Groups

Nitrogen Compounds

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	111
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	99.043261792
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	99.043261792
Rotatable Bond Count:	1
Topological Polar Surface Area:	78.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.2