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6223-83-2 molecular structure
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9-oxo-9H-fluorene-4-carboxylic acid

ChemBase ID: 24705
Molecular Formular: C14H8O3
Molecular Mass: 224.21152
Monoisotopic Mass: 224.04734412
SMILES and InChIs

SMILES:
c12c(C(=O)c3c1cccc3)cccc2C(=O)O
Canonical SMILES:
OC(=O)c1cccc2c1c1ccccc1C2=O
InChI:
InChI=1S/C14H8O3/c15-13-9-5-2-1-4-8(9)12-10(13)6-3-7-11(12)14(16)17/h1-7H,(H,16,17)
InChIKey:
AFQYQSWTVCNJQT-UHFFFAOYSA-N

Cite this record

CBID:24705 http://www.chembase.cn/molecule-24705.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-oxo-9H-fluorene-4-carboxylic acid
IUPAC Traditional name
9-oxofluorene-4-carboxylic acid
Synonyms
9-FLUORENONE-4-CARBOXLIC ACID
9-Fluorenone-4-carboxylic acid
9-Oxo-9H-fluorene-4-carboxylic acid
9-Fluorenone-4-carboxylic acid
9-Oxofluorene-4-carboxylic acid
9-芴酮-4-甲酸
9-芴酮-4-甲酸
9-芴酮-4-羧酸
CAS Number
6223-83-2
EC Number
228-311-9
MDL Number
MFCD00001145
Beilstein Number
2694801
PubChem SID
160988012
24870554
24894783
PubChem CID
80361

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5013776  H Acceptors
H Donor LogD (pH = 5.5) 0.77381116 
LogD (pH = 7.4) -0.61081225  Log P 2.7641613 
Molar Refractivity 62.9679 cm3 Polarizability 24.938295 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
224-228°C expand Show data source
225-227 °C(lit.) expand Show data source
226-228 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (T) expand Show data source
97% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H8O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201886 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - F1557 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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