Basic information
- CAS
120-21-8- Standard SMILES
CCN(CC)c1ccc(C=O)cc1- InChIKey
MNFZZNNFORDXSV-UHFFFAOYSA-N- Molecular formula
- C11H15NO
- Average molar mass
- 177.24 g/mol
- Monoisotopic mass
- 177.1153641
Overview
4-(diethylamino)benzaldehyde is a member of the class of benzaldehydes carrying a diethylamino substituent at position 4. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a member of benzaldehydes, an aromatic amine and a tertiary amino compound.
Names & identifiers
- Preferred name
- 4-(Diethylamino)benzaldehyde
- IUPAC
- 4-(diethylamino)benzaldehyde
- English name
- 4-Diethylaminobenzaldehyde
- Molecular formula
- C11H15NO
- Molecular weight
- 177.24
Names & synonyms
4-(Diethylamino)benzaldehyde4-Diethylaminobenzaldehyde120-21-8Benzaldehyde, 4-(diethylamino)-p-(Diethylamino)benzaldehydep-Formyl-N,N-diethylanilineBenzaldehyde, p-(diethylamino)-4-(N,N-Diethylamino)benzaldehydeDTXSID0021963S640XWL10HCHEBI:86194NSC-8782
Show more names
DEABN,N-Diethylaminobenzaldehyde4-DiethyLDEAB - NSC 8782AKOS BBS-000032024-DiethylaminobenzalLABOTEST-BB LT00924385p-Diethylaminobenzaldehyd
DTXCID901963DEABZRefChem:97424204-377-44-(Diethylamino)-Benzaldehydep-DIETHYLAMINOBENZALDEHYDENSC 8782MFCD00003382
Database identifiers
- CAS
120-21-8- PubChem CID
- 67114
- DTXSID
DTXSID0021963- ChEMBL
CHEMBL3416563
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 146
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section139.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0021963]
Physicochemical properties
- Melting point
- 37 · 37-41 °C(lit.)
- Boiling point
- 174 °C7 · 174 °C7 mm Hg(lit.)
- Density
- 1.03 g/cm3 · 1.03 g/cm3
- refractive index
- 1.5302 · 1.5302 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 2.5 g/l · 2.5g/l
- pka
- 3.36 · 3.36±0.32(Predicted)
- form
- Coarse Crystals, Chunks or Crystalline Solid
- color
- Brown to green to black
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (68.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 154 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzaldehyde, 4-(diethylamino)-
Benzaldehyde, 4-(diethylamino)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (68.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CU5612850
- hs_code
- 29223990
- Toxicity
- mouse,LD50,intraperitoneal,700mg/kg (700mg/kg),National Technical Information Service. Vol. OTS0534444,
- risk_code
- 36/37/38-50/53-21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,N,Xn
- safety_code
- 26-36-61-60-36/37
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzaldehyde, 4-(diethylamino)-: ACTIVE
Applications
Uses4-Diethylaminobenzaldehyde is used in the preparation of 5-(4-diethylamino-benzylidene)-selenazolidine-2,4-dione by using aqueous methylamine as a reagent.
Upstream & downstream products
Upstream raw materials
Related reactions
36 records
Compound notes
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