6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

HCID 607984CAS 3449-48-7

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Grundinformationen

Standard-SMILES: Cc1ccc2[nH]c3c(c2c1)CCCC3=O
InChIKey: ITWUGZSJDMBOPH-UHFFFAOYSA-N
Summenformel: C13H13NO
Durchschnittliche Molmasse: 199,25 g/mol
Monoisotopische Masse: 199,09971404

Namen und Bezeichner

Bevorzugter Name: 6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
IUPAC: 6-methyl-2,3,4,9-tetrahydrocarbazol-1-one
Englischer Name: 6-Methyl-2,3,4,9-tetrahydro-carbazol-1-one
Summenformel: C13H13NO
Molmasse: 199.25

Namen und Synonyme

6-Methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one3449-48-7DTXSID80345906RefChem:104985DTXCID30296979886-164-16-methyl-2,3,4,9-tetrahydrocarbazol-1-oneMFCD002203616-methyl-3,4-dihydro-2H-carbazol-1(9H)-one1H-Carbazol-1-one, 2,3,4,9-tetrahydro-6-methyl-6-methyl-2,3,4,9-tetrahydro-4aH-carbazol-1-one6-Methyl-2,3,4,9-tetrahydro-carbazol-1-one

Weitere Namen anzeigen

Carbazol-1(2H)-one, 3,4-dihydro-6-methyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-one6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one(SALTDATA: FREE)

6-methyl-1,2,3,4-tetrahydrocarbazol-1-oneCambridge id 5175307MLS000554948SCHEMBL4031072CHEMBL1391599HMS2329K12HMS5088K07ALBB-009247

Datenbank-Bezeichner

CAS: 3449-48-7
PubChem CID: 607984
DTXSID: DTXSID80345906
ChEMBL: CHEMBL1391599
EC Number: 886-164-1
Nikkaji: J2.347.243K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 32,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 15
Formalladung: 0
Komplexität: 276

Physikochemische Eigenschaften

Schmelzpunkt: 195 · 195-196 °C
Siedepunkt: 396.7 · 396.7±11.0 °C(Predicted)
Dichte: 1.233 · 1.233±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 15.31 · 15.31±0.20(Predicted)
Aggregatzustand: solid
InChI: 1S/C13H13NO/c1-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11/h5-7,14H,2-4H2,1H3
InChIKey: ITWUGZSJDMBOPH-UHFFFAOYSA-N
SMILES: CC1=CC=C(NC2=C3CCCC2=O)C3=C1

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.