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138-89-6 molecular structure
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N,N-dimethyl-4-nitrosoaniline

ChemBase ID: 87433
Molecular Formular: C8H10N2O
Molecular Mass: 150.1778
Monoisotopic Mass: 150.07931295
SMILES and InChIs

SMILES:
N(=O)c1ccc(cc1)N(C)C
Canonical SMILES:
O=Nc1ccc(cc1)N(C)C
InChI:
InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3
InChIKey:
CMEWLCATCRTSGF-UHFFFAOYSA-N

Cite this record

CBID:87433 http://www.chembase.cn/molecule-87433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dimethyl-4-nitrosoaniline
IUPAC Traditional name
NDMA
Synonyms
1-(Dimethylamino)-4-nitrosobenzene
N,N-Dimethyl-4-nitrosoaniline
4-Nitroso-N,N-dimethylaniline
N,N-Dimethyl-4-nitrosoaniline
N,N-二甲基-4-亚硝基苯胺
CAS Number
138-89-6
EC Number
205-343-1
MDL Number
MFCD00002063
Beilstein Number
607293
Merck Index
146638
PubChem SID
162074512
24893522
PubChem CID
8749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1580286  LogD (pH = 7.4) 2.1589854 
Log P 2.1589978  Molar Refractivity 46.06 cm3
Polarizability 16.151865 Å3 Polar Surface Area 32.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84-87°C expand Show data source
85-87 °C(lit.) expand Show data source
85-87°C expand Show data source
Density
1.150 expand Show data source
Storage Warning
Highly Flammable/Toxic/Carcinogenic expand Show data source
RTECS
BX7175000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1369 expand Show data source
UN1369 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.2 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-24/25-33-40 expand Show data source
11-25-36/37/38-43 expand Show data source
Safety Statements
16-20-27-36/37-45 expand Show data source
16-26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H251-H301-H310-H351-H373 expand Show data source
H251-H301-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P301+P310-P361-P405-P501A expand Show data source
P235 + P410-P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1369 4.2/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
ONC6H4N(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D172405 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reagent for the conversion of toluenes with activated methyl groups to aldehydes, by condensation and subsequent hydrolysis of the imine: Org. Synth. Coll., 2, 223 (1943):
  • • Similarly, converts benzylpyridinium salts to aldehydes (Krohnke reaction): Org. Synth. Coll., 5, 825 (1973).
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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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