Grundinformationen
- Standard-SMILES
CN(C)c1ccc(C=O)cc1- InChIKey
BGNGWHSBYQYVRX-UHFFFAOYSA-N- Summenformel
- C9H11NO
- Durchschnittliche Molmasse
- 149,19 g/mol
- Monoisotopische Masse
- 149,08406397
Überblick
4-(dimethylamino)benzaldehyde is a member of the class of benzaldehydes that is benzaldehyde carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has a role as a chromogenic compound. It is a member of benzaldehydes, a substituted aniline and a tertiary amino compound.
Namen und Bezeichner
- Bevorzugter Name
- 4-(Dimethylamino)Benzaldehyde
- IUPAC
- 4-(dimethylamino)benzaldehyde
- Lokaler Name
- 4-Dimethylamino-benzaldehyd
- Englischer Name
- 4-Dimethylaminobenzaldehyde
- Summenformel
- C9H11NO
- Molmasse
- 149.19
Namen und Synonyme
4-(DIMETHYLAMINO)BENZALDEHYDE100-10-74-Dimethylaminobenzaldehydep-DimethylaminobenzaldehydeEhrlich's reagentBenzaldehyde, 4-(dimethylamino)-p-Formyldimethylanilinep-(Dimethylamino)benzaldehydep-Formyl-N,N-dimethylaniline4-DimethylaminobenzenecarbonalN,N-Dimethyl-p-aminobenzaldehydeReagens ehrlichovo
Weitere Namen anzeigen
DIMETHYLAMINOBENZALDEHYDEp-DABpara-Dimethylaminobenzaldehyde4-Dimethylaminobenzaldehyde 、p-DimethylaminobenzaldehydeEhrlichsNSC 5517D2004-100G
p-(N,N-Dimethylamino)benzaldehydeDTXSID5021835V7E88PR1YBNSC-5517DTXCID601835CHEBI:91114RefChem:97438202-819-0
Datenbank-Bezeichner
- CAS
100-10-7- PubChem CID
- 7479
- DTXSID
DTXSID5021835- ChEMBL
CHEMBL3188333- ChEBI
CHEBI:91114- UNII
- V7E88PR1YB
- EC Number
- 202-819-0
- Nikkaji
- J4.002I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 20,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 126
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Melting Point74 °C
Physical Description
Dry Powder
Solid; Unless extremely pure is lemon-colored possibly turning pink on light exposure; [Merck Index] White crystalline solid; May be discolored by light and air; [Sigma-Aldrich MSDS]
Collision Cross Section129.0 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5021835]
Physikochemische Eigenschaften
- Schmelzpunkt
- 72 · 72-75 °C(lit.)
- Siedepunkt
- 176 · 176-177 °C (17 mmHg)
- Dichte
- 1.1 g/mL · 1.10 g/mL at 20 °C
- Dampfdruck
- 0.1 hPa · <0.1 hPa (20 °C)
- Brechungsindex
- 20 · n20/D 1.417
- Flammpunkt
- 164 °C · 164 °C
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- alcohol: passes test (APHA ≤60)
- pka
- 1 · pK1:1.647(+1) (25°C)
- Aggregatzustand
- Liquid
- Farbe
- White to pale yellow
- Geruch (Odor)
- Characteristic odor
- Wasserlöslichkeit
- 0.3 g/L · 0.3 g/L (20 ºC)
- Merck
- 14 · 14,3230
- BRN
- 606802 · 606802
- Stabilität
- Stable, but light sensitive. Incompatible with bases, strong oxidizing agents.
- InChI
- 1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3
- InChIKey
- BGNGWHSBYQYVRX-UHFFFAOYSA-N
- SMILES
- CN(C)c1ccc(C=O)cc1
- LogP
- 1.81 · 1.810
- CAS Datenbank
- 100 · 100-10-7(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzaldehyde, 4-(dimethylamino)-(100-10-7)
- EPA chemische Informationen
- 4 · Benzaldehyde, 4-(dimethylamino)- (100-10-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 7.4% (11 of 148) of reports.
Warning
H317 (72.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 148 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzaldehyde, 4-(dimethylamino)-
Benzaldehyde, 4-(dimethylamino)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 4-(dimethylamino)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 11-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21755
p-Dimethylaminobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses general anesthesia, somnolence, and ataxia in oral and intraperitoneal lethal-dose studies of mice; [RTECS] May cause irritation; [Sigma-Aldrich MSDS] See Benzaldehyde and N,N-Dimethyl-p-toluidine.
Hazard Classes and CategoriesSkin Sens. 1 (72.3%)
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
3.7 [mg/m3]
41 [mg/m3]
250 [mg/m3]
Toxikologische Informationen
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Sicherheitsdaten
- F
- 8
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2920 8/PG 2
- hs_code
- 29223900
- RTECS-Nr.
- CU5775000
- risk_code
- 36/37/38-52/53-22-67-41-37/38-10-66-37-34-20-20/21/22-36-11
- Toxizität
- LD50 orally in Rabbit: > 6400 mg/kg
- hazard_code
- C,Xn,Xi,F
- safety_code
- 7-16-24/25-26-61-45-39-36/37/39-36
- hazard_class
- 3, 6.1,8
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Skin Sens. 1B
- Selbstentzündungstemperatur
- 445 °C
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
Verwendung und Herstellung
UsesUsed as a reagent and to make dyes; [Merck Index]
U.S. Production2023: 2,866 lb
Industry UsesDye
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
Benzaldehyde, 4-(dimethylamino)-: ACTIVE
Anwendungen
Verwenden4-Dimethylaminobenzaldehyde is used to prepare colorful Schiff base adducts with amines, pyrroles and indoles. It is often used in the Ehrlich reaction, test for the presence of indoles in a sample containing alkaloids and determination of hydrazine.
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Ergänzende Hinweise
Definition4-Dimethylaminobenzaldehyde is a mamber of the class of benzaldehydes carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine.
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