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327049-94-5 molecular structure
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5-(2-chloro-4-nitrophenyl)furan-2-carbaldehyde

ChemBase ID: 59052
Molecular Formular: C11H6ClNO4
Molecular Mass: 251.62264
Monoisotopic Mass: 250.99853536
SMILES and InChIs

SMILES:
o1c(ccc1c1c(cc(cc1)[N+](=O)[O-])Cl)C=O
Canonical SMILES:
O=Cc1ccc(o1)c1ccc(cc1Cl)[N+](=O)[O-]
InChI:
InChI=1S/C11H6ClNO4/c12-10-5-7(13(15)16)1-3-9(10)11-4-2-8(6-14)17-11/h1-6H
InChIKey:
YLWXKADRQFEWGM-UHFFFAOYSA-N

Cite this record

CBID:59052 http://www.chembase.cn/molecule-59052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-chloro-4-nitrophenyl)furan-2-carbaldehyde
IUPAC Traditional name
5-(2-chloro-4-nitrophenyl)furan-2-carbaldehyde
Synonyms
5-(2-Chloro-4-nitrophenyl)-2-furaldehyde
5-(2-Chloro-4-nitro-phenyl)-furan-2-carbaldehyde
CAS Number
327049-94-5
MDL Number
MFCD00658943
PubChem SID
162063815
PubChem CID
619653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 619653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8572502  LogD (pH = 7.4) 2.8572502 
Log P 2.8572502  Molar Refractivity 62.1761 cm3
Polarizability 23.85291 Å3 Polar Surface Area 76.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136 - 138°C expand Show data source
Hydrophobicity(logP)
3.036 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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