N,N',N''-methylidyntrisformamid

N,N',N''-Methylidynetrisformamide

HCID 78505CAS 4774-33-8

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Grundinformationen

Standard-SMILES: O=CNC(NC=O)NC=O
InChIKey: HNPCDFJZADHNHD-UHFFFAOYSA-N
Summenformel: C4H7N3O3
Durchschnittliche Molmasse: 145,12 g/mol
Monoisotopische Masse: 145,04874108

Namen und Bezeichner

Bevorzugter Name: N,N',N''-Methylidynetrisformamide
IUPAC: N-(diformamidomethyl)formamide
Lokaler Name: N,N',N''-methylidyntrisformamid
Englischer Name: N,N',N''-Methylidynetrisformamide
Summenformel: C4H7N3O3
Molmasse: 145.12

Namen und Synonyme

4774-33-8N,N',N''-MethylidynetrisformamideN-(diformamidomethyl)formamide2C7AW8G2ZGFormamide, N,N',N''-methylidynetris-EINECS 225-317-3NSC-65432AI3-61455DTXSID20197264NSC 65432N,N',N''-METHYLIDYNETRIS(FORMAMIDE)N,N',N''-Methylidynetris[formamide]

Weitere Namen anzeigen

N-(diformamidomethyl)methanamideN,N',N''-Methylidynetrisformamide 97%N,N′,N′′-Methylidynetrisformamide, CAS 4774-33-8N,N′,N′′-MethylidynetrisformamideTris-formaminomethane/N,N',N''-Methylidynetrisformamide

RefChem:160884DTXCID30119755225-317-3HNPCDFJZADHNHD-UHFFFAOYSA-Nn,n',n''-methanetriyltriformamideMFCD00003278Tris-formaminomethanetris(formylamino)methane

Datenbank-Bezeichner

CAS: 4774-33-8
PubChem CID: 78505
DTXSID: DTXSID20197264
UNII: 2C7AW8G2ZG
EC Number: 225-317-3
Nikkaji: J262.445A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,5
Polarare Oberfläche (TPSA): 87,3 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 10
Formalladung: 0
Komplexität: 103

Physikochemische Eigenschaften

Schmelzpunkt: 170 · 170-172 °C (dec.)(lit.)
Siedepunkt: 720.5 · 720.5±55.0 °C(Predicted)
Dichte: 1.28 · 1.280±0.06 g/cm3(Predicted)
Löslichkeit: 25 mg/mL, · water: soluble25mg/mL, clear, colorless
pka: 12.69 · 12.69±0.23(Predicted)
Aggregatzustand: solid
Wasserlöslichkeit: 25 mg/mL, · water: soluble 25mg/mL, clear, colorless
InChI: 1S/C4H7N3O3/c8-1-5-4(6-2-9)7-3-10/h1-4H,(H,5,8)(H,6,9)(H,7,10)
InChIKey: HNPCDFJZADHNHD-UHFFFAOYSA-N
SMILES: [H]C(=O)NC(NC([H])=O)NC([H])=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenN,N′N′′-methylidynetrisformamide (TRIFO) is a source for formamide; used for N-formylformamidine (H2N-CH=N-CHO); for the N-formylformimidoyl group (H-C=NHCHO) as a building block in heterocyclic synthesis).