1-Methyl-1H-indole-3-carbonitrile

HCID 2307681

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Grundinformationen

CAS: 24662-37-1
Standard-SMILES: Cn1cc(C#N)c2ccccc21
InChIKey: FBAXZPMXGBNBPE-UHFFFAOYSA-N
Summenformel: C10H8N2
Durchschnittliche Molmasse: 156,18 g/mol
Monoisotopische Masse: 156,06874826

Namen und Bezeichner

Bevorzugter Name: 1-Methyl-1H-indole-3-carbonitrile
IUPAC: 1-methylindole-3-carbonitrile
Englischer Name: 3-Cyano-1-methylindole
Summenformel: C10H8N2
Molmasse: 156.18

Namen und Synonyme

1-Methyl-1H-indole-3-carbonitrile24662-37-11-methylindole-3-carbonitrileM3RSC92FMWDTXSID30367996RefChem:1055739DTXCID103190341H-Indole-3-carbonitrile, 1-methyl-3-Cyano-1-methylindoleMFCD00466602CHEMBL205035F9995-1129

Weitere Namen anzeigen

1-methyl-indole-3-carbonitrile1-Methylindole-3-carbonitrile,96%1H-Indole-3-carbonitrile,1-methyl-(9CI)1-methyl-1H-indole-3-carbonitrile(SALTDATA: FREE)

1H-Indole-3-carbonitrile,1-methyl-1-Methyl-3-cyanoindoleUNII-M3RSC92FMW1-methyl-3-indolecarbonitrileSCHEMBL1778037SCHEMBL39800323-Cyano(1-methyl-1H-indole)CHEMBL-205035

Datenbank-Bezeichner

CAS: 24662-37-1
PubChem CID: 2307681
DTXSID: DTXSID30367996
ChEMBL: CHEMBL205035
UNII: M3RSC92FMW
EC Number: 691-896-8
Nikkaji: J1.657.476G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 215

Physikochemische Eigenschaften

Schmelzpunkt: 55 · 55-56℃
Siedepunkt: 327.8 · 327.8±15.0 °C(Predicted)
Dichte: 1.09 · 1.09±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
Aggregatzustand: solid
InChI: 1S/C10H8N2/c1-12-7-8(6-11)9-4-2-3-5-10(9)12/h2-5,7H,1H3
InChIKey: FBAXZPMXGBNBPE-UHFFFAOYSA-N
SMILES: Cn1cc(C#N)c2ccccc12

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (20%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (20%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2934999090
risk_code: 25-36
hazard_code: T
safety_code: 26-45
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2