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50670-78-5 molecular structure
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4-(3,4-dichlorophenyl)benzaldehyde

ChemBase ID: 43166
Molecular Formular: C13H8Cl2O
Molecular Mass: 251.10802
Monoisotopic Mass: 249.99522024
SMILES and InChIs

SMILES:
c1(cc(c(cc1)Cl)Cl)c1ccc(C=O)cc1
Canonical SMILES:
O=Cc1ccc(cc1)c1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C13H8Cl2O/c14-12-6-5-11(7-13(12)15)10-3-1-9(8-16)2-4-10/h1-8H
InChIKey:
OMFFUMDRNYYSFR-UHFFFAOYSA-N

Cite this record

CBID:43166 http://www.chembase.cn/molecule-43166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3,4-dichlorophenyl)benzaldehyde
IUPAC Traditional name
4-(3,4-dichlorophenyl)benzaldehyde
Synonyms
3',4'-Dichloro[1,1'-biphenyl]-4-carbaldehyde
4-(3,4-Dichlorophenyl)benzaldehyde
3',4'-Dichloro-4-formylbiphenyl
3',4'-Dichloro-[1,1'-biphenyl]-4-carboxaldehyde
CAS Number
50670-78-5
MDL Number
MFCD03002047
PubChem SID
162047929
PubChem CID
2758153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2758153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.541063  LogD (pH = 7.4) 4.541063 
Log P 4.541063  Molar Refractivity 67.3878 cm3
Polarizability 26.922293 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
95 - 98 °C expand Show data source
95-98°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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