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602-87-9 molecular structure
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5-nitro-1,2-dihydroacenaphthylene

ChemBase ID: 91809
Molecular Formular: C12H9NO2
Molecular Mass: 199.20536
Monoisotopic Mass: 199.06332853
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc2c3c(cccc13)CC2)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c3c1cccc3CC2
InChI:
InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
InChIKey:
CUARLQDWYSRQDF-UHFFFAOYSA-N

Cite this record

CBID:91809 http://www.chembase.cn/molecule-91809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-1,2-dihydroacenaphthylene
IUPAC Traditional name
5-nitro-1,2-dihydroacenaphthylene
Synonyms
5-Nitroacenaphthene
1,2-Dihydro-5-nitroacenaphthylene, tech
5-Nitro-1,2-dihydroacenaphthylene
5-Nitroacenaphthene
CAS Number
602-87-9
EC Number
210-025-0
MDL Number
MFCD00014277
PubChem SID
162078507
24847945
PubChem CID
11769

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4658237  LogD (pH = 7.4) 3.4658237 
Log P 3.4658237  Molar Refractivity 58.1131 cm3
Polarizability 22.499382 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-101 °C(lit.) expand Show data source
100-101°C expand Show data source
101-102°C expand Show data source
Storage Warning
Carcinogenic expand Show data source
RTECS
AB1060000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45 expand Show data source
Safety Statements
53-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H350 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
P281-P201-P202-P308+P313-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Purity
85% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 130133 external link
Other Notes
Contains 3-nitroacenaphthene
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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