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58236-91-2 molecular structure
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3-chloro-4-(prop-2-en-1-yloxy)benzaldehyde

ChemBase ID: 268893
Molecular Formular: C10H9ClO2
Molecular Mass: 196.63026
Monoisotopic Mass: 196.02910721
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C=O)OCC=C)Cl
Canonical SMILES:
C=CCOc1ccc(cc1Cl)C=O
InChI:
InChI=1S/C10H9ClO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h2-4,6-7H,1,5H2
InChIKey:
KMFXGBKTGDWRTF-UHFFFAOYSA-N

Cite this record

CBID:268893 http://www.chembase.cn/molecule-268893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-(prop-2-en-1-yloxy)benzaldehyde
IUPAC Traditional name
3-chloro-4-(prop-2-en-1-yloxy)benzaldehyde
Synonyms
3-chloro-4-(prop-2-en-1-yloxy)benzaldehyde
4-(allyloxy)-3-chlorobenzaldehyde
CAS Number
58236-91-2
MDL Number
MFCD07432493
PubChem SID
164324803
PubChem CID
4770036

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4770036 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8633714  LogD (pH = 7.4) 2.8633714 
Log P 2.8633714  Molar Refractivity 53.0727 cm3
Polarizability 20.075155 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.073 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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