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55149-81-0 molecular structure
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7-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

ChemBase ID: 260957
Molecular Formular: C9H7NO5
Molecular Mass: 209.15558
Monoisotopic Mass: 209.03242233
SMILES and InChIs

SMILES:
[N+](=O)(c1cc2c(cc1C=O)OCCO2)[O-]
Canonical SMILES:
O=Cc1cc2OCCOc2cc1[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO5/c11-5-6-3-8-9(15-2-1-14-8)4-7(6)10(12)13/h3-5H,1-2H2
InChIKey:
GXHARUBNCVHGDM-UHFFFAOYSA-N

Cite this record

CBID:260957 http://www.chembase.cn/molecule-260957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
IUPAC Traditional name
7-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
Synonyms
7-nitro-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CAS Number
55149-81-0
MDL Number
MFCD00448620
PubChem SID
164316867
PubChem CID
2754508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2754508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1388649  LogD (pH = 7.4) 1.1388649 
Log P 1.1388649  Molar Refractivity 49.9199 cm3
Polarizability 18.559074 Å3 Polar Surface Area 78.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
169 - 171°C expand Show data source
Hydrophobicity(logP)
1.849 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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