CAS 79463-77-7 Diphenyl N-Cyanocarbonimidate (HCID 688090)

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Basic information

CAS: 79463-77-7
Standard SMILES: N#CN=C(Oc1ccccc1)Oc1ccccc1
InChIKey: SLIKWVTWIGHFJE-UHFFFAOYSA-N
Molecular formula: C14H10N2O2
Average molar mass: 238.24 g/mol
Monoisotopic mass: 238.07422756

Names & identifiers

Preferred name: Diphenyl N-Cyanocarbonimidate
IUPAC: diphenoxymethylidenecyanamide
English name: Diphenyl N-cyanocarbonimidate
Molecular formula: C14H10N2O2
Molecular weight: 238.24

Names & synonyms

Diphenyl N-cyanocarbonimidateDiphenyl cyanocarbonimidatediphenoxymethylenecyanamideDTXSID70350786EC 427-300-8RefChem:588833DTXCID10301853427-300-8628-090-279463-77-7diphenoxymethylidenecyanamideMFCD00010380

Show more names

SKL316AURORA KA-4382N-cyanocarbonimidateDiphenylN-CyanocarbonimideN-CYANODIPHENYLIMIDOCARBONATEDiphenylcyanocarbonimidate,97%

Cyanocarbonimidia acid diphenyl aestercyano(diphenoxymethylidene)aminediphenylcyanocarbonimidatediphenyl cyancarbonimidateMaybridge1_007626diphenyl-N-cyanoimidocarbonateN-Cyano-diphenyl imidocarbonateHMS563C14

Database identifiers

CAS: 79463-77-7
PubChem CID: 688090
DTXSID: DTXSID70350786
EC Number: 427-300-8、628-090-2
Nikkaji: J995.321C

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 54.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 298

Physicochemical properties

Melting point: 155 · 155-158 °C (lit.)
Boiling point: 380.84 °C · 380.84°C (rough estimate)
Density: 1.1907 · 1.1907 (rough estimate)
refractive index: 1.65 · 1.6500 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: -2 · sol THF, propan-2-ol.
form: Fluffy Powder
pka: -6.7 · -6.70±0.50(Predicted)
color: White
Water Solubility: Insoluble in water.
Sensitive: Moisture Sensitive
BRN: 4254248 · 4254248
InChI: InChI=1S/C14H10N2O2/c15-11-16-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10H
InChIKey: SLIKWVTWIGHFJE-UHFFFAOYSA-N
SMILES: C(=N/C#N)(/OC1=CC=CC=C1)\OC1=CC=CC=C1

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P354+P338, P317, and P501 (click each P-code to see the statement)

Danger

H302 (86.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4452

Hazard Classes and Categories · 4 items

Acute Tox. 4 (86.7%)

Eye Dam. 1 (100%)

Eye damage - category 1

Eye Dam. 1

Safety data

F: 10-21
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xn
safety_code: 26-36/37
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III

Chemistry & industry

Applications · 2 items

UsesDiphenyl N-cyanocarbonimidate has been used in the preparation of N-substituted 2-amino-4H-3,1-benzoxazines, cyanoguanidine derivatives, oxadiazoles.

UsesDiphenyl Cyanocarbonimidate (DPCC) is used for preparation of heterocycles, 1,2,4-triazoles, 4-oxa-1,3-diazoles, benzimidazoles, hexahydropyrimidines, and hydroquinazolines; synthesis of O-phenylisoureas, N-cyanoguanidines, and guanidines; modification of peptides; reverse electron demand Diels-Alder heterodieneophile.