Grundinformationen
- CAS
582-60-5- Standard-SMILES
Cc1cc2nc[nH]c2cc1C- InChIKey
LJUQGASMPRMWIW-UHFFFAOYSA-N- Summenformel
- C9H10N2
- Durchschnittliche Molmasse
- 146,19 g/mol
- Monoisotopische Masse
- 146,08439833
Namen und Bezeichner
- Bevorzugter Name
- 5,6-Dimethylbenzimidazole
- IUPAC
- 5,6-dimethyl-1H-benzimidazole
- Lokaler Name
- 5,6-Dimethylbenzimidazol
- Englischer Name
- 5,6-Dimethylbenzimidazole
- Summenformel
- C9H10N2
- Molmasse
- 146.19
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
582-60-5- PubChem CID
- 675
- DTXSID
DTXSID70870631- ChEMBL
CHEMBL351132- ChEBI
CHEBI:15890- UNII
- 553XI1DS20
- EC Number
- 209-488-1
- Nikkaji
- J69.209C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 28,7 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 146
Experimentelle und physikochemische Eigenschaften
LogP
2.35
1.854
Melting Point
205.5
205.5 °C
Collision Cross Section
129.9 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];130.3 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
127.73 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)];129.9 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
130 Ų [M-H]-;130.4 Ų [M+H]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 202 · 202-205 °C (lit.)
- Siedepunkt
- 255.81 °C · 255.81°C (rough estimate)
- Dichte
- 1.0976 · 1.0976 (rough estimate)
- Brechungsindex
- 1.56 · 1.5600 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- Soluble in ethanol (50 mg/ml).
- Aggregatzustand
- Powder
- pka
- 13.48 · 13.48±0.30(Predicted)
- Farbe
- Light beige
- Wasserlöslichkeit
- soluble
- Merck
- 14 · 14,3236
- BRN
- 116595 · 116595
- InChI
- 1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)
- InChIKey
- LJUQGASMPRMWIW-UHFFFAOYSA-N
- SMILES
- Cc1cc2nc[nH]c2cc1C
- CAS Datenbank
- 582 · 582-60-5(CAS DataBase Reference)
- EPA chemische Informationen
- 1 H-Benzimidazole, · 1H-Benzimidazole, 5,6-dimethyl- (582-60-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (3 of 6) of reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, P280, 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 6 reports by companies.;There are 2 notifications provided by 3 of 6 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatorische Informationen
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29339990
- RTECS-Nr.
- DD8280000
- safety_code
- 24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Verwendung und Herstellung
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: A dimethylbenzimidazole carrying methyl substituents at positions 5 and 6.
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