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411206-92-3 molecular structure
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4-(3-nitrophenyl)benzaldehyde

ChemBase ID: 39924
Molecular Formular: C13H9NO3
Molecular Mass: 227.21546
Monoisotopic Mass: 227.05824315
SMILES and InChIs

SMILES:
c1(cc(ccc1)[N+](=O)[O-])c1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C13H9NO3/c15-9-10-4-6-11(7-5-10)12-2-1-3-13(8-12)14(16)17/h1-9H
InChIKey:
WVNUEQVVKNIIMZ-UHFFFAOYSA-N

Cite this record

CBID:39924 http://www.chembase.cn/molecule-39924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-nitrophenyl)benzaldehyde
IUPAC Traditional name
4-(3-nitrophenyl)benzaldehyde
Synonyms
3'-Nitro[1,1'-biphenyl]-4-carbaldehyde
3'-Nitro-[1,1'-biphenyl]-4-carboxaldehyde
CAS Number
411206-92-3
MDL Number
MFCD06803015
PubChem SID
161003231
PubChem CID
11195501

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2729578  LogD (pH = 7.4) 3.2729578 
Log P 3.2729578  Molar Refractivity 65.1029 cm3
Polarizability 25.023943 Å3 Polar Surface Area 62.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112 - 114 °C expand Show data source
112-114°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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