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121831-04-7 molecular structure
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2-(9,10-dioxo-9,10-dihydroanthracen-2-yl)acetonitrile

ChemBase ID: 40602
Molecular Formular: C16H9NO2
Molecular Mass: 247.24816
Monoisotopic Mass: 247.06332853
SMILES and InChIs

SMILES:
c12C(=O)c3c(C(=O)c1ccc(c2)CC#N)cccc3
Canonical SMILES:
N#CCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
InChI:
InChI=1S/C16H9NO2/c17-8-7-10-5-6-13-14(9-10)16(19)12-4-2-1-3-11(12)15(13)18/h1-6,9H,7H2
InChIKey:
PDOFSHJOQBHGMM-UHFFFAOYSA-N

Cite this record

CBID:40602 http://www.chembase.cn/molecule-40602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(9,10-dioxo-9,10-dihydroanthracen-2-yl)acetonitrile
IUPAC Traditional name
2-(9,10-dioxoanthracen-2-yl)acetonitrile
Synonyms
2-(9,10-dioxo-9,10-dihydro-2-anthracenyl)acetonitrile
2-(9,10-Dioxo-9,10-dihydro-2-anthracenyl)-acetonitrile
CAS Number
121831-04-7
MDL Number
MFCD01315214
PubChem SID
162045365
PubChem CID
2764161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.90331  H Acceptors
H Donor LogD (pH = 5.5) 2.6144032 
LogD (pH = 7.4) 2.6144018  Log P 2.6144032 
Molar Refractivity 71.4379 cm3 Polarizability 26.822083 Å3
Polar Surface Area 57.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
215 - 217 °C expand Show data source
215-217°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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