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1057670-83-3 molecular structure
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3-(2,5-dichlorophenyl)propanal

ChemBase ID: 167032
Molecular Formular: C9H8Cl2O
Molecular Mass: 203.06522
Monoisotopic Mass: 201.99522024
SMILES and InChIs

SMILES:
c1cc(c(cc1Cl)CCC=O)Cl
Canonical SMILES:
Clc1ccc(cc1CCC=O)Cl
InChI:
InChI=1S/C9H8Cl2O/c10-8-3-4-9(11)7(6-8)2-1-5-12/h3-6H,1-2H2
InChIKey:
ACPQYTKTYNGFIO-UHFFFAOYSA-N

Cite this record

CBID:167032 http://www.chembase.cn/molecule-167032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,5-dichlorophenyl)propanal
IUPAC Traditional name
3-(2,5-dichlorophenyl)propanal
Synonyms
3-(2,5-Dichlorophenyl)propionaldehyde
2,5-Dichlorobenzenepropanal
CAS Number
1057670-83-3
PubChem SID
162261165
PubChem CID
45790618

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D431895 external link Add to cart
PubChem 45790618 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 45790618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.647918  H Acceptors
H Donor LogD (pH = 5.5) 3.1050358 
LogD (pH = 7.4) 3.1050358  Log P 3.1050358 
Molar Refractivity 50.6508 cm3 Polarizability 19.68545 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D431895 external link
Antibacterial agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Itoh, Z., et al.: Am. J. Physiol., 247, G688 (1984)
  • • Bright, G., et al.: J. Antibiot., 41, 1029 (1984)
  • • Fernandes, P., et al.: Antimicrob. Agents Chemother., 33, 78 (1984)
  • • Elliott, R., et al.: J. Med. Chem., 41, 1651 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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