CAS 138-89-6|1-(Dimethylamino)-4-nitrosobenzene|N,N-dimethyl-4-nitrosoaniline|N,N-Dimethyl-4-nitrosoaniline|NDMA|N,N-Dimethyl-4-nitrosoaniline|4-Nitroso-N,N-dimethylaniline|N,N-二甲基-4-亚硝基苯胺|N...

Molecular Formula

C₈H₁₀N₂O

Molecular Mass

150.1778

Exact Mass

150.07931295

InChI

InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3

InChIKey

CMEWLCATCRTSGF-UHFFFAOYSA-N

Canonic Smiles

O=Nc1ccc(cc1)N(C)C

Isomeric Smiles

N(=O)c1ccc(cc1)N(C)C

JChem

LogD (pH = 7.4)

2.16

LogD (pH = 5.5)

2.16

Log P

2.16

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

3.22

Polar Surface Area

32.67

Polarizability

15.91

Molar Refractivity

46.06

LOG S

-1.80

Synonyms

N,N-Dimethyl-4-nitrosoaniline1-(Dimethylamino)-4-nitrosobenzeneN,N-Dimethyl-4-nitrosoaniline4-Nitroso-N,N-dimethylanilineN,N-二甲基-4-亚硝基苯胺4-(Dimethylamino)nitrosobenzeneN,N-Dimethyl-p-nitrosoaniline4-Nitrosodimethylanilinep-NitrosodimethylanilideN,N-Dimethyl-4-nitrosoanilineN,N-dimethyl-4-nitrosoanilinep-(Dimethylamino)nitrosobenzene4-Nitroso-N,N-dimethylanilinep-(N,N-Dimethylamino)nitrosobenzeneDimethyl(p-nitrosophenyl)amineDimethyl-p-nitrosoanilineParanitrosodimethylanilideNDMAp-Nitroso dimethylanilineN,N-dimethyl-4-nitrosoanilinep-Nitroso-N,N-dimethylaniline

IUPAC name

N,N-dimethyl-4-nitrosoaniline

IUPAC Traditional name

NDMA

MDL Number

MFCD00002063

Beilstein Number

607293

IntEnz Database

EC 1.1.99.36

BRENDA Ligand Database

70341322213215172958

SureChEMBL Database

SCHEMBL103850

MetaboLights Database

MetaCyc Database

BindingDB Database

BKMS React Database

CompTox Database

ACToR Database

NMRShiftDB Database

Agricola Citation

CHEBI ID

Reaxys Registry

Storage Warning

Highly Flammable/Toxic/Carcinogenic

European Hazard Symbols

Flammable (F)

Toxic (T)

RTECS

BX7175000

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

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), categories 1,2,3

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

GHS Precautionary statements

P235+P410-P261-P280-P301+P310-P305+P351+P338

P210-P241-P301+P310-P361-P405-P501A

RID/ADR

UN 1369 4.2/PG 2

Risk Statements

11-25-36/37/38-43

11-24/25-33-40

MSDS Link

Download link

Safety Statements

16-26-36/37-45

16-20-27-36/37-45

German water hazard class

Hazard Class

4.2

UN Number

1369

UN1369

Packing Group

GHS Signal Word

Danger

GHS Hazard statements

H251-H301-H315-H317-H319-H335

H228-H251-H301-H310-H351-H373

TSCA Listed

是

Physical Property

Melting Point

85-87°C

85-87 °C(lit.)

84-87°C

Density

1.150

Product Information

Linear Formula

ONC6H4N(CH3)2

Purity

97%

98%

No Data Available

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No Data Available

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Sigma Aldrich

D172405

Packaging
25, 100 g in glass bottle

ChEBI

CHEBI:59990

A member of the class of dimethylanilines that is N,N-dimethylaniline having a nitroso group at the 4-position.

From Data Sources

• Similarly, converts benzylpyridinium salts to aldehydes (Krohnke reaction): Org. Synth. Coll., 5, 825 (1973).

• 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):

Synonyms

IUPAC name

N,N-dimethyl-4-nitrosoaniline

IUPAC Traditional name

NDMA

MDL Number

MFCD00002063

Beilstein Number

607293

IntEnz Database

EC 1.1.99.36

BRENDA Ligand Database

70341322213215172958

SureChEMBL Database

SCHEMBL103850

MetaboLights Database

MetaCyc Database

BindingDB Database

BKMS React Database

CompTox Database

ACToR Database

NMRShiftDB Database

Agricola Citation

CHEBI ID

Reaxys Registry

D172405

Packaging
25, 100 g in glass bottle

ChEBI

CHEBI:59990

A member of the class of dimethylanilines that is N,N-dimethylaniline having a nitroso group at the 4-position.

From Data Sources

• Similarly, converts benzylpyridinium salts to aldehydes (Krohnke reaction): Org. Synth. Coll., 5, 825 (1973).

• 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):

Safety Information

Physical Property

Melting Point

85-87°C

85-87 °C(lit.)

84-87°C

Density

1.150

Product Information

Linear Formula

ONC6H4N(CH3)2

Purity

97%

98%

Molecule

ID:87433