1H-indole-6-carbonitrile

HCID 85146

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Basic information

CAS: 15861-36-6
Standard SMILES: N#Cc1ccc2cc[nH]c2c1
InChIKey: SZSZDBFJCQKTRG-UHFFFAOYSA-N
Molecular formula: C9H6N2
Average molar mass: 142.16 g/mol
Monoisotopic mass: 142.05309819

Names & identifiers

Preferred name: 1H-indole-6-carbonitrile
IUPAC: 1H-indole-6-carbonitrile
English name: 6-Cyanoindole
Molecular formula: C9H6N2
Molecular weight: 142.16

Names & synonyms

15861-36-61H-Indole-6-carbonitrileEINECS 239-988-5DTXSID00166478RefChem:79883DTXCID0088969239-988-56-Cyanoindole6-Indolecarbonitrileindole-6-carbonitrileMFCD00016732JTV63MA4Q6

Show more names

6-CyanoidoleCYANOINDOLE-66-Cyanoindole>6-Cyano-1H-indole6-Cyanoindole ,98%Ndole-6-carbonitrile

SCHEMBL507312CS-D1712AKOS000321555PS-3659NCGC00342137-01C2084EN300-1009996-Cyano-1H-indole

Database identifiers

CAS: 15861-36-6
PubChem CID: 85146
DTXSID: DTXSID00166478
UNII: JTV63MA4Q6
EC Number: 239-988-5
Nikkaji: J219.872J

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 39.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 191

Experimental & physicochemical properties

LogP2.38

Physicochemical properties

Melting point: 130 · 130-132°C
Boiling point: 350 · 350.0±15.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Dichloromethane, Methanol
pka: 15.17 · 15.17±0.30(Predicted)
form: Solid
color: Off-White Crystalline
Sensitive: Air & Light Sensitive
BRN: 116502 · 116502
InChI: InChI=1S/C9H6N2/c10-6-7-1-2-8-3-4-11-9(8)5-7/h1-5,11H
InChIKey: SZSZDBFJCQKTRG-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(C#N)=C2)C=C1
CAS DataBase Reference: 15861 · 15861-36-6(CAS DataBase Reference)
FDA UNII: 63 MA4Q6 · JTV63MA4Q6
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H335-H301-H315-H319
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P501a-P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 22 · 22-36/37-26
RIDADR: 3439 · 3439
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29339900 · 29339900

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (14.3%)

Safety data

ridadr: 3439
hs_code: 29339900
risk_code: 22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_code: Xi,Xn
safety_code: 22-36/37-26
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H335-H301-H315-H319
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P501a-P264-P270-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P405-P501