Grundinformationen
- Standard-SMILES
CCN(CC)c1ccc(C(=O)O)cc1- InChIKey
LNYTUARMNSFFBE-UHFFFAOYSA-N- Summenformel
- C11H15NO2
- Durchschnittliche Molmasse
- 193,24 g/mol
- Monoisotopische Masse
- 193,11027872
Namen und Bezeichner
- Bevorzugter Name
- Benzoic acid, 4-(diethylamino)-
- IUPAC
- 4-(diethylamino)benzoic acid
- Lokaler Name
- 4-(Diethylamino)benzoesure
- Englischer Name
- 4-Diethylaminobenzoic acid
- Summenformel
- C11H15NO2
- Molmasse
- 193.24
Namen und Synonyme
4-(Diethylamino)benzoic acid5429-28-7Benzoic acid, 4-(diethylamino)-p-(Diethylamino)benzoic acidNSC 14115EINECS 226-582-8DTXSID9063877RefChem:565918DTXCID8041666226-582-84-Diethylaminobenzoic AcidMFCD00002538
Weitere Namen anzeigen
AKOS BBS-00003738RARECHEM AL BO 2370LABOTEST-BB LT008481914-(diethylamino)-benzoicaci4-Carboxy-N,N-diethylaniline4-DiethylaminobenzoicAcid>
4-N,N-Diethylaminobenzoic acidNSC-14115p-Diethylaminobenzoic aciddiethylaminobenzoic acid4-(diethylamino)benzoicChemDiv3_0141934-diethylamino benzoic acid4-diethylamino-benzoic acid
Datenbank-Bezeichner
- CAS
5429-28-7- PubChem CID
- 79480
- DTXSID
DTXSID9063877- ChEMBL
CHEMBL1535775- UNII
- G7YGH249XU
- EC Number
- 226-582-8
- Nikkaji
- J81.027D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,3
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 182
Physikochemische Eigenschaften
- Schmelzpunkt
- 192 · 192-193 °C(lit.)
- Siedepunkt
- 329.46 °C · 329.46°C (rough estimate)
- Dichte
- 1.117 · 1.117
- Brechungsindex
- 1.5041 · 1.5041 (estimate)
- Flammpunkt
- 175 °C · 175°C
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Soluble in hot methanol.
- Aggregatzustand
- Fine Crystalline Powder
- pka
- 3.65 · 3.65±0.10(Predicted)
- Farbe
- Light green
- BRN
- 2211601 · 2211601
- Major Application
- peptide synthesis
- InChI
- 1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
- InChIKey
- LNYTUARMNSFFBE-UHFFFAOYSA-N
- SMILES
- CCN(CC)c1ccc(cc1)C(O)=O
- CAS Datenbank
- 5429 · 5429-28-7(CAS DataBase Reference)
- EPA chemische Informationen
- 4 · Benzoic acid, 4-(diethylamino)- (5429-28-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Regulatory Information
Chemical: Benzoic acid, 4-(diethylamino)-
Benzoic acid, 4-(diethylamino)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.8%)
Regulatorische Informationen
Regulatory Information
Chemical: Benzoic acid, 4-(diethylamino)-
Benzoic acid, 4-(diethylamino)-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29224999
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzoic acid, 4-(diethylamino)-: ACTIVE
Anwendungen
Verwenden4-(Diethylamino)benzoic acid is used as a reactant in the preparation of amides by acylation of amines using (acyl)benzotriazoles.
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