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56670-20-3 molecular structure
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4-(dimethylamino)-2-nitrobenzaldehyde

ChemBase ID: 149145
Molecular Formular: C9H10N2O3
Molecular Mass: 194.1873
Monoisotopic Mass: 194.06914219
SMILES and InChIs

SMILES:
CN(C)c1ccc(c(c1)[N+](=O)[O-])C=O
Canonical SMILES:
O=Cc1ccc(cc1[N+](=O)[O-])N(C)C
InChI:
InChI=1S/C9H10N2O3/c1-10(2)8-4-3-7(6-12)9(5-8)11(13)14/h3-6H,1-2H3
InChIKey:
DHLFXZQEAWYQLC-UHFFFAOYSA-N

Cite this record

CBID:149145 http://www.chembase.cn/molecule-149145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(dimethylamino)-2-nitrobenzaldehyde
IUPAC Traditional name
4-(dimethylamino)-2-nitrobenzaldehyde
Synonyms
4-Dimethylamino-2-nitrobenzaldehyde
4-二甲氨基-2-硝基苯甲醛
CAS Number
56670-20-3
MDL Number
MFCD03427165
PubChem SID
24879480
162243313
PubChem CID
291352

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
555606 external link Add to cart Please log in.
Data Source Data ID
PubChem 291352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7337543  LogD (pH = 7.4) 1.733776 
Log P 1.7337762  Molar Refractivity 54.3953 cm3
Polarizability 18.956478 Å3 Polar Surface Area 66.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(CH3)2NC6H3(NO2)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 555606 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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