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607-57-8 molecular structure
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2-nitro-9H-fluorene

ChemBase ID: 70391
Molecular Formular: C13H9NO2
Molecular Mass: 211.21606
Monoisotopic Mass: 211.06332853
SMILES and InChIs

SMILES:
C1c2cc(ccc2c2ccccc12)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc2c(c1)Cc1c2cccc1
InChI:
InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
InChIKey:
XFOHWECQTFIEIX-UHFFFAOYSA-N

Cite this record

CBID:70391 http://www.chembase.cn/molecule-70391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitro-9H-fluorene
IUPAC Systematic name
2-Nitro-9H-fluorene
IUPAC Traditional name
nitrofluorene
Synonyms
2-Nitro-9H-fluorene
2-Nitrofluorene
2-NITROFLUORENE
2-硝基芴
CAS Number
607-57-8
EC Number
210-138-5
MDL Number
MFCD00001117
Beilstein Number
1877983
PubChem SID
162036110
24897517
PubChem CID
11831
CHEBI ID
1224
CHEMBL
351487
Chemspider ID
11338
KEGG ID
C10923
MeSH Name
2-Nitrofluorene
Unique Ingredient Identifier
191LL4U4GZ
Wikipedia Title
2-Nitrofluorene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.084452  H Acceptors
H Donor LogD (pH = 5.5) 3.6790035 
LogD (pH = 7.4) 3.6790035  Log P 3.6790035 
Molar Refractivity 61.1939 cm3 Polarizability 24.17988 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
156 - 158°C expand Show data source
156-158 °C(lit.) expand Show data source
Partition Coefficient
3.982 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
LL8225000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
40-51/53 expand Show data source
R:45 expand Show data source
R40, R51/53 expand Show data source
Safety Statements
36/37-61 expand Show data source
S:28-36/37/39-45-53 expand Show data source
S36/37, S61 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS health hazard expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
351 expand Show data source
H351-H411 expand Show data source
GHS Precautionary statements
281 expand Show data source
P273-P281 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H9NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217090 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - N16754 external link
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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