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100-15-2 molecular structure
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N-methyl-4-nitroaniline

ChemBase ID: 87961
Molecular Formular: C7H8N2O2
Molecular Mass: 152.15062
Monoisotopic Mass: 152.05857751
SMILES and InChIs

SMILES:
N(c1ccc(cc1)[N+](=O)[O-])C
Canonical SMILES:
CNc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3
InChIKey:
XIFJZJPMHNUGRA-UHFFFAOYSA-N

Cite this record

CBID:87961 http://www.chembase.cn/molecule-87961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-4-nitroaniline
IUPAC Traditional name
P-nitro-N-methylaniline
Synonyms
N-Methyl-4-nitroaniline
4-(Methylamino)nitrobenzene
N-Methyl-4-nitroaniline 97%
p-NITRO-N-METHYLANILINE
4-Methylaminonitrobenzene
N-Methyl-4-nitroaniline
N-methyl-N-(4-nitrophenyl)amine
N-甲基-4-硝基苯胺
N-甲基-对硝基苯胺
CAS Number
100-15-2
EC Number
202-823-2
MDL Number
MFCD00007305
Beilstein Number
637920
PubChem SID
24856337
162075001
PubChem CID
7483

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.951656  H Acceptors
H Donor LogD (pH = 5.5) 1.3860059 
LogD (pH = 7.4) 1.3860081  Log P 1.3860081 
Molar Refractivity 42.5723 cm3 Polarizability 15.189997 Å3
Polar Surface Area 55.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-154°C expand Show data source
149-151 °C(lit.) expand Show data source
149-154°C expand Show data source
152 - 154°C expand Show data source
Vapor Density
5.25 (vs air) expand Show data source
Hydrophobicity(logP)
2.032 expand Show data source
Storage Warning
Toxic/Irritant/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
UN2811 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
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
23/24/25-33 expand Show data source
23/24/25-33-51/53 expand Show data source
Safety Statements
28-36/37/39-45 expand Show data source
28-36/37-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H373 expand Show data source
H301-H311-H331-H373-H411 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
P280H-P273-P302+P352-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
O2NC6H4NHCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216058 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 269638 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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