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40353-34-2 molecular structure
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7-nitro-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase ID: 92996
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
O=C1c2cc(ccc2CCC1)[N+](=O)[O-]
Canonical SMILES:
O=C1CCCc2c1cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C10H9NO3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h4-6H,1-3H2
InChIKey:
GWAQYWSNCVEJMW-UHFFFAOYSA-N

Cite this record

CBID:92996 http://www.chembase.cn/molecule-92996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-nitro-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC Traditional name
7-nitro-3,4-dihydro-2H-naphthalen-1-one
Synonyms
7-Nitro-1-tetralone
3,4-Dihydro-7-nitronaphthalen-1(2H)-one 97%
7-Nitro-1-tetralone
7-硝基四氢萘酮
CAS Number
40353-34-2
EC Number
254-887-6
MDL Number
MFCD00019661
Beilstein Number
1570515
PubChem SID
162079694
PubChem CID
38445

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 38445 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.159487  H Acceptors
H Donor LogD (pH = 5.5) 2.221109 
LogD (pH = 7.4) 2.221109  Log P 2.221109 
Molar Refractivity 50.6472 cm3 Polarizability 18.9062 Å3
Polar Surface Area 60.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103-108°C expand Show data source
95-98°C expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
QK5025000 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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