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6276-05-7 molecular structure
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3-amino-9H-fluoren-9-one

ChemBase ID: 149122
Molecular Formular: C13H9NO
Molecular Mass: 195.21666
Monoisotopic Mass: 195.06841391
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1cc(ccc1C2=O)N
Canonical SMILES:
Nc1ccc2c(c1)c1ccccc1C2=O
InChI:
InChI=1S/C13H9NO/c14-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(11)15/h1-7H,14H2
InChIKey:
POZGQVDLSXSKHX-UHFFFAOYSA-N

Cite this record

CBID:149122 http://www.chembase.cn/molecule-149122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-9H-fluoren-9-one
IUPAC Traditional name
3-aminofluoren-9-one
Synonyms
3-Amino-9-fluorenone
3-氨基-9-芴酮
CAS Number
6276-05-7
MDL Number
MFCD00001149
PubChem SID
162243290
24851371
PubChem CID
235271

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
189227 external link Add to cart Please log in.
Data Source Data ID
PubChem 235271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2765653  LogD (pH = 7.4) 2.2776387 
Log P 2.2776525  Molar Refractivity 60.4121 cm3
Polarizability 23.822721 Å3 Polar Surface Area 43.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154-155 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C13H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 189227 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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