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2113-58-8 molecular structure
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1-nitro-3-phenylbenzene

ChemBase ID: 109241
Molecular Formular: C12H9NO2
Molecular Mass: 199.20536
Monoisotopic Mass: 199.06332853
SMILES and InChIs

SMILES:
[O-][N+](=O)c1cccc(c1)c1ccccc1
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)c1ccccc1
InChI:
InChI=1S/C12H9NO2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
InChIKey:
FYRPEHRWMVMHQM-UHFFFAOYSA-N

Cite this record

CBID:109241 http://www.chembase.cn/molecule-109241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitro-3-phenylbenzene
IUPAC Traditional name
3-nitrobiphenyl
Synonyms
m-NITROBIPHENYL
3-Nitrobiphenyl
3-硝基联苯
CAS Number
2113-58-8
EC Number
218-305-4
MDL Number
MFCD00007245
Beilstein Number
1872195
PubChem SID
162094794
24897491
PubChem CID
16450

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16450 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5604553  LogD (pH = 7.4) 3.5604553 
Log P 3.5604553  Molar Refractivity 57.5147 cm3
Polarizability 23.155462 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-60 °C(lit.) expand Show data source
58-60°C expand Show data source
Boiling Point
227°C/35mm expand Show data source
RTECS
DV5570000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
Risk Statements
20/21/22 expand Show data source
20/21/22-68 expand Show data source
Safety Statements
28-36/37 expand Show data source
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H311-H332-H341 expand Show data source
H302-H312-H332 expand Show data source
GHS Precautionary statements
P261-P301+P310-P361-P302+P352-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98+% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5C6H4NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210317 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - N15006 external link
Packaging
2.5, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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