(Cyanomethyl)urea

HCID 80065

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Basic information

CAS: 5962-07-2
Standard SMILES: N#CCNC(N)=O
InChIKey: OYJHKYGWYYYRBV-UHFFFAOYSA-N
Molecular formula: C3H5N3O
Average molar mass: 99.09 g/mol
Monoisotopic mass: 99.04326178

Names & identifiers

Preferred name: (Cyanomethyl)urea
IUPAC: cyanomethylurea
English name: cyanomethylurea
Molecular formula: C3H5N3O
Molecular weight: 99.09

Names & synonyms

(Cyanomethyl)urea5962-07-2EINECS 227-736-7DTXSID70208293RefChem:406034DTXCID90130784227-736-71-(cyanomethyl)ureacyanomethylureaMFCD030930305962-02-7Hydantonitrile

Show more names

Metformin Impurity 35

N-(Cyanomethyl)ureaValine Impurity 59Urea, N-(cyanomethyl)-SCHEMBL4400430AKOS010117366FC149025SY019519CS-0454053

Database identifiers

CAS: 5962-07-2
PubChem CID: 80065
DTXSID: DTXSID70208293
EC Number: 227-736-7
Nikkaji: J27.777K

Properties

Computed structural properties

XLogP: -1.2
Topological polar surface area: 78.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: 0
Complexity: 111

Physicochemical properties

Boiling point: 264.6 · 264.6±32.0 °C(Predicted)
Density: 1.222 · 1.222±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Slightly), Water (Slightly)
form: Solid
pka: 11.31 · 11.31±0.46(Predicted)
color: Pale Beige
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H311-H331
Precautionary statements: 260 · P260-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P311-P312-P321-P322-P330-P361-P363-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H301-H311-H331
Precautionary statements: P260-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P311-P312-P321-P322-P330-P361-P363-P403+P233-P405-P501