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119516-81-3 molecular structure
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4-(15N)nitroaniline

ChemBase ID: 137012
Molecular Formular: C6H6N2O2
Molecular Mass: 140.1108578
Monoisotopic Mass: 140.03699723
SMILES and InChIs

SMILES:
c1cc(ccc1[15NH2])[15N+](=O)[O-]
Canonical SMILES:
[15NH2]c1ccc(cc1)[15N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2/i7+1,8+1
InChIKey:
TYMLOMAKGOJONV-BFGUONQLSA-N

Cite this record

CBID:137012 http://www.chembase.cn/molecule-137012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(15N)nitroaniline
IUPAC Traditional name
4-(15N)nitroaniline
Synonyms
4-Nitroaniline-15N2
4-硝基苯胺-15N2
CAS Number
119516-81-3
MDL Number
MFCD00084230
PubChem SID
162231278
24872300
PubChem CID
16213362

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
487732 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0842929  LogD (pH = 7.4) 1.0843039 
Log P 1.0843041  Molar Refractivity 38.0831 cm3
Polarizability 13.361436 Å3 Polar Surface Area 71.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146-149 °C(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
1661 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
23/24/25-33-52/53 expand Show data source
Safety Statements
28-36/37-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331-H373-H412 expand Show data source
GHS Precautionary statements
P261-P273-P280-P301 + P310-P311 expand Show data source
RID/ADR
UN 1661 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Isotopic Purity
98 atom % 15N expand Show data source
Mol. Weight
mol wt 140.07 by atom % calculation expand Show data source
Linear Formula
O215NC6H415NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 487732 external link
Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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