Benzyl 2,3-dihydro-1H-pyrrole-1-carboxylate
Grundinformationen
- CAS
68471-57-8- Standard-SMILES
O=C(OCc1ccccc1)N1C=CCC1- InChIKey
ZNLOEFQSAKKFGT-UHFFFAOYSA-N- Summenformel
- C12H13NO2
- Durchschnittliche Molmasse
- 203,24 g/mol
- Monoisotopische Masse
- 203,09462866
Namen und Bezeichner
- Bevorzugter Name
- Benzyl 2,3-dihydro-1H-pyrrole-1-carboxylate
- IUPAC
- benzyl 2,3-dihydropyrrole-1-carboxylate
- Englischer Name
- benzyl 2,3-dihydro-1H-pyrrole-1-carboxylate
- Summenformel
- C12H13NO2
- Molmasse
- 203.24
Namen und Synonyme
68471-57-8Benzyl 2,3-dihydro-1H-pyrrole-1-carboxylateDTXSID50454271RefChem:328403DTXCID40405090Benzyl 2,3-dihydropyrrole-1-carboxylateN-Benzyloxycarbonyl-2,3-dihydropyrroleMFCD204843431H-Pyrrole-1-carboxylic acid, 2,3-dihydro-, phenylmethyl ester2-pyrroline-1-benzylcarboxylateN-Benzyloxycarbonyl-2-pyrrolineCbz Pyrroline
Weitere Namen anzeigen
N-Benzyloxycarbonyl-2,3-dihydropyrrole 97%N-Benzyloxycarbonyl-2,3-dihydropyrrole,96%
2,3-Dihydro-pyrrole-1-carboxylic acid benzyl ester1-Benzyloxycarbonyl-2,3-dihydropyrroleSCHEMBL27678681-Cbz-2,3-dihydro-1H-pyrroleZNLOEFQSAKKFGT-UHFFFAOYSA-NSB13150BS-42783DA-03625
Datenbank-Bezeichner
- CAS
68471-57-8- PubChem CID
- 11074472
- DTXSID
DTXSID50454271- EC Number
- 688-527-8
- Nikkaji
- J452.589B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,1
- Polarare Oberfläche (TPSA)
- 29,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 244
Physikochemische Eigenschaften
- Siedepunkt
- 331.8 · 331.8±35.0 °C(Predicted)
- Dichte
- 1.151 g/mL · 1.151 g/mL at 25 °C
- Brechungsindex
- 20 · n20/D1.554
- Flammpunkt
- 110 ℃ · >110℃
- storage temp.
- 2 · 2-8°C
- pka
- -0.74 · -0.74±0.20(Predicted)
- Aggregatzustand
- liquid
- InChI
- 1S/C12H13NO2/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h1-4,6-8H,5,9-10H2
- InChIKey
- ZNLOEFQSAKKFGT-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N2CCC=C2
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.；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
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN 2810 6.1 / PGIII
- hs_code
- 2933998090
- risk_code
- 25-52
- hazard_code
- T
- safety_code
- 45
- Speicherklasse
- 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
- Hazard Classifications
- Acute Tox. 3 Oral
Chemie und Industrie
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