Home > Compound List > Compound details
270262-96-9 molecular structure
click picture or here to close

4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzaldehyde

ChemBase ID: 41214
Molecular Formular: C13H8ClNO3S
Molecular Mass: 293.72552
Monoisotopic Mass: 292.9913418
SMILES and InChIs

SMILES:
c1(c(Sc2ccc(Cl)cc2)ccc(c1)C=O)[N+](=O)[O-]
Canonical SMILES:
O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cc1)Cl
InChI:
InChI=1S/C13H8ClNO3S/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-16)7-12(13)15(17)18/h1-8H
InChIKey:
VWXMGEQTGZRDOQ-UHFFFAOYSA-N

Cite this record

CBID:41214 http://www.chembase.cn/molecule-41214.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzaldehyde
IUPAC Traditional name
4-[(4-chlorophenyl)sulfanyl]-3-nitrobenzaldehyde
Synonyms
4-[(4-Chlorophenyl)sulfanyl]-3-nitrobenzenecarbaldehyde
4-(4-Chlorophenylthio)-3-nitrobenzaldehyde
4-[(4-chlorophenyl)thio]-3-nitrobenzaldehyde
CAS Number
270262-96-9
MDL Number
MFCD00098773
PubChem SID
162045977
PubChem CID
2735807

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4185266  LogD (pH = 7.4) 4.4185266 
Log P 4.4185266  Molar Refractivity 77.4556 cm3
Polarizability 28.621698 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
118 - 120 °C expand Show data source
118-120°C expand Show data source
120°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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle