Grundinformationen
- Standard-SMILES
CN(C)c1cccc(C(=O)O)c1- InChIKey
NEGFNJRAUMCZMY-UHFFFAOYSA-N- Summenformel
- C9H11NO2
- Durchschnittliche Molmasse
- 165,19 g/mol
- Monoisotopische Masse
- 165,07897859
Namen und Bezeichner
- Bevorzugter Name
- 3-(Dimethylamino)benzoic acid
- IUPAC
- 3-(dimethylamino)benzoic acid
- Lokaler Name
- 3-Dimethylaminobenzoesure
- Englischer Name
- 3-(Dimethylamino)benzoic acid
- Summenformel
- C9H11NO2
- Molmasse
- 165.19
Namen und Synonyme
3-(Dimethylamino)benzoic acid99-64-93-Dimethylaminobenzoic acidBenzoic acid, 3-(dimethylamino)-m-(Dimethylamino)benzoic acidN,N-Dimethyl-m-aminobenzoic acidBenzoic acid, m-(dimethylamino)-NSC-7197M47AQ3FS7EDTXSID7059199RefChem:926333-DMAB
Weitere Namen anzeigen
3-(Dimethylamino)ben3-DimethylaminobenzoicM-dimetylaminobenzoic acidDiMethyl aMinobenzoic acid3-Diaminomethylbenzoic acidTwoMethyl aMinobenzoic acid3-DIMETHYLAMINO-BENZOESAEURE3-(N,N-Dimethylamino)benzoic
DTXCID0049109202-775-2MFCD000024973-(dimethylamino) benzoic acid3-N,N-Dimethylaminobenzoic acidm-DIMETHYLAMINOBENZOIC ACID3-dimethylamino benzoic acid3-(Dimethylamino)benzoicAcid
Datenbank-Bezeichner
- CAS
99-64-9- PubChem CID
- 66837
- DTXSID
DTXSID7059199- ChEMBL
CHEMBL111877- UNII
- M47AQ3FS7E
- EC Number
- 202-775-2
- Nikkaji
- J37.726K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 168
Experimentelle und physikochemische Eigenschaften
Physical DescriptionYellow powder; [Alfa Aesar MSDS]
Ionization Efficiency
Positive
2.48
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Physikochemische Eigenschaften
- Schmelzpunkt
- 148 · 148-150 °C(lit.)
- Siedepunkt
- 293.03 °C · 293.03°C (rough estimate)
- Dichte
- 1.1603 · 1.1603 (rough estimate)
- Brechungsindex
- 1.52 · 1.5200 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 50 mg/mL, · methanol: 50mg/mL, clear to very slightly hazy, yellow to brown
- Aggregatzustand
- Crystalline Powder
- pka
- 3.36 · 3.36±0.10(Predicted)
- Farbe
- Light yellow to yellow-beige
- Wasserlöslichkeit
- Soluble in methanol (50 mg/ml). Insoluble in water.
- BRN
- 2208586 · 2208586
- InChI
- InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
- InChIKey
- NEGFNJRAUMCZMY-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(N(C)C)=C1
- CAS Datenbank
- 99 · 99-64-9(CAS DataBase Reference)
- EPA chemische Informationen
- 3 · Benzoic acid, 3-(dimethylamino)- (99-64-9)
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 (97.6%): 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 42 reports by companies from 4 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 InformationBenzoic acid, 3-(dimethylamino)-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Alfa Aesar MSDS] See m-Aminobenzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)
Regulatorische Informationen
Regulatory InformationBenzoic acid, 3-(dimethylamino)-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29224995
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzoic acid, 3-(dimethylamino)-: INACTIVE
Anwendungen
Verwenden3-(Dimethylamino)benzoic acid has been used to analyse glucose content from the extraction of starch and soluble sugars.
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