1-Methylindole-2-carboxaldehyde

HCID 267164CAS 27421-51-8

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Grundinformationen

Standard-SMILES: Cn1c(C=O)cc2ccccc21
InChIKey: IBNGPIOSWCMJGG-UHFFFAOYSA-N
Summenformel: C10H9NO
Durchschnittliche Molmasse: 159,18 g/mol
Monoisotopische Masse: 159,06841391

Namen und Bezeichner

Bevorzugter Name: 1-Methylindole-2-carboxaldehyde
IUPAC: 1-methylindole-2-carbaldehyde
Englischer Name: 1-Methylindole-2-carboxaldehyde 97
Summenformel: C10H9NO
Molmasse: 159.18

Namen und Synonyme

1-Methylindole-2-carboxaldehydeRefChem:434636627-683-31-Methyl-1H-indole-2-carbaldehyde27421-51-81-methylindole-2-carbaldehyde1-Methyl-2-formylindoleMFCD018636651H-Indole-2-carboxaldehyde, 1-methyl-2-Formyl-1-methylindoleNSC106285SCHEMBL342762

Weitere Namen anzeigen

NSC 1062852-Formyl-1-methyl-1H-indole1H-Indole-2-carboxaldehyde,1-methy1-Methylindole-2-carboxaldehyde 971-Methylindole-2-carboxaldehyde 97%1H-Indole-2-carboxaldehyde, 1-methyl- (9CI)

NSC-1062851-Methylindole-2-carboxaldehyde, 97%NCGC00342504-01AM860191-methylindole carboxaldehydeN-methyl-indol-2-carbaldehydeSCHEMBL1550919SCHEMBL29894136

Datenbank-Bezeichner

CAS: 27421-51-8
PubChem CID: 267164
DTXSID: DTXSID30295922
EC Number: 627-683-3
Nikkaji: J46.087G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 22 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 181

Physikochemische Eigenschaften

Schmelzpunkt: 81 · 81-85 °C (lit.)
Siedepunkt: 90 · 90-95 °C(Press: 0.02 Torr)
Dichte: 1.1 · 1.10±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C10H9NO/c1-11-9(7-12)6-8-4-2-3-5-10(8)11/h2-7H,1H3
InChIKey: IBNGPIOSWCMJGG-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C=C1C=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 40 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
hs_code: 2933998090
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 · 1 Eintrag

VerwendenReactant for preparation of:Deazapurine isosteres from acylindoles via pyridine ring annulation2,4-dichlorocinnamohydroxamic acid analogs for enhancing pharmacokinetics of botulinum neurotoxin serotype A protease inhibitorsTetrahydrocarbazoles via organocatalytic cascade Friedel-Crafts alkylation/Michael addition/aromatization reactionAzides, imines and amines via flow processes of amines and trimethylsilyl azide and aza-Wittig reaction3-indolylpyridinedicarbonitriles as anti-inflammatory agentsBis(indolyl)methanes as antimicrobial and antioxidant agents