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205676-17-1 molecular structure
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2-(4-chlorophenyl)propanedial

ChemBase ID: 10100
Molecular Formular: C9H7ClO2
Molecular Mass: 182.60368
Monoisotopic Mass: 182.01345714
SMILES and InChIs

SMILES:
c1(C(C=O)C=O)ccc(cc1)Cl
Canonical SMILES:
O=CC(c1ccc(cc1)Cl)C=O
InChI:
InChI=1S/C9H7ClO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H
InChIKey:
BNSJYXRISGHNPY-UHFFFAOYSA-N

Cite this record

CBID:10100 http://www.chembase.cn/molecule-10100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorophenyl)propanedial
IUPAC Traditional name
2-(4-chlorophenyl)propanedial
Synonyms
(4-Chlorophenyl)propane-1,3-dial
2-(4-Chlorophenyl)malonaldehyde
CAS Number
205676-17-1
53868-40-9
MDL Number
MFCD00216505
PubChem SID
160973407
PubChem CID
3584386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3584386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.9540925  H Acceptors
H Donor LogD (pH = 5.5) 1.6174921 
LogD (pH = 7.4) 1.0543884  Log P 1.6324852 
Molar Refractivity 46.6113 cm3 Polarizability 17.884077 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137-143°C expand Show data source
140-143°C expand Show data source
142 - 144 °C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon 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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