Carbonyl cyanide phenylhydrazone

HCID 67541

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Basic information

CAS: 306-18-3
Standard SMILES: N#CC(C#N)=NNc1ccccc1
InChIKey: MENUYOGJCXAFFU-UHFFFAOYSA-N
Molecular formula: C9H6N4
Average molar mass: 170.17 g/mol
Monoisotopic mass: 170.05924619

Names & identifiers

Preferred name: Carbonyl cyanide phenylhydrazone
IUPAC: 2-(phenylhydrazinylidene)propanedinitrile
English name: carbonyl cyanide phenylhydrazone
Molecular formula: C9H6N4
Molecular weight: 170.17

Names & synonyms

306-18-3Carbonyl cyanide phenylhydrazonePhenylhydrazonopropanedinitrileDTXSID90184666Propanedinitrile, (phenylhydrazono)-RefChem:123639DTXCID30107157(phenylhydrazono)malononitrilePhenylcarbonohydrazonoyl dicyanideN-phenylcarbonohydrazonoyl dicyanidePropanedinitrile, 2-(2-phenylhydrazinylidene)-2-(phenylhydrazinylidene)propanedinitrile

Show more names

(2-Phenylhydrazono)malononitrile2-[[Phenyl]hydrazono]malononitrile2-(phenylhydrazono)propanedinitrile

MFCD001959831-cyano-N-phenylmethanecarbohydrazonoyl cyanide2-phenylhydrazonomalononitrile2-(phenyl-hydrazono)-malononitrile2-(phenylhydrazono)malononitrileNSC-29560AKOS000268429CS-0182153

Database identifiers

CAS: 306-18-3
PubChem CID: 67541
DTXSID: DTXSID90184666
UNII: JDG2QWC68Q
EC Number: 834-905-4
Nikkaji: J367.074K

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 72 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 263

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP2.49

Physicochemical properties

Melting point: 131 to · 131.0 to 135.0 °C
Boiling point: 289.7 · 289.7±23.0 °C(Predicted)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 6.76 · 6.76±0.10(Predicted)
color: Light yellow to Yellow to Orange
λmax: 262 nm · 262nm(MeOH)(lit.)
InChI: InChI=1S/C9H6N4/c10-6-9(7-11)13-12-8-4-2-1-3-5-8/h1-5,12H
InChIKey: MENUYOGJCXAFFU-UHFFFAOYSA-N
SMILES: C(#N)/C(=N/NC1=CC=CC=C1)/C#N
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
RIDADR: 3439 · UN 3439 6.1/PG III
HS Code: 2928 · 2928.00.5000
HazardClass: IRRITANT
PackingGroup: III

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (50%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

ridadr: UN 3439 6.1/PG III
hs_code: 2928.00.5000
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_class: IRRITANT
packing_group: III
Hazard statements: H301+H311+H331-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405