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120-21-8 molecular structure
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4-(diethylamino)benzaldehyde

ChemBase ID: 92289
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
O=Cc1ccc(cc1)N(CC)CC
Canonical SMILES:
CCN(c1ccc(cc1)C=O)CC
InChI:
InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
InChIKey:
MNFZZNNFORDXSV-UHFFFAOYSA-N

Cite this record

CBID:92289 http://www.chembase.cn/molecule-92289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(diethylamino)benzaldehyde
IUPAC Traditional name
4-(diethylamino)benzaldehyde
Synonyms
p-DIETHYLAMINOBENZALDEHYDE
N,N-Diethyl-4-formylaniline
4-(Diethylamino)benzaldehyde
4-Diethylaminobenzaldehyde
4-(N,N-二乙基)氨基苯甲醛
4-二乙基氨基苯甲醛
CAS Number
120-21-8
EC Number
204-377-4
MDL Number
MFCD00003382
Beilstein Number
511102
PubChem SID
24894106
162078987
PubChem CID
67114

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4790797  LogD (pH = 7.4) 2.5070395 
Log P 2.507408  Molar Refractivity 56.5678 cm3
Polarizability 20.733812 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37-41 °C(lit.) expand Show data source
38-41°C expand Show data source
39-41°C expand Show data source
Boiling Point
173-175°C/7mm expand Show data source
174 °C/7 mmHg(lit.) expand Show data source
174°C/7mm expand Show data source
Flash Point
113 °C expand Show data source
165°C expand Show data source
165°C(329°F) expand Show data source
235.4 °F expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Store under Argon expand Show data source
RTECS
CU5612850 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
21-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H311-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P312 expand Show data source
P261-P305+P351+P338-P361-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(C2H5)2NC6H4CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209088 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D86256 external link
Packaging
100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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