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78443-72-8 molecular structure
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2,4-dichloro-6-hydroxybenzaldehyde

ChemBase ID: 9012
Molecular Formular: C7H4Cl2O2
Molecular Mass: 191.01146
Monoisotopic Mass: 189.95883473
SMILES and InChIs

SMILES:
c1c(cc(c(c1O)C=O)Cl)Cl
Canonical SMILES:
O=Cc1c(O)cc(cc1Cl)Cl
InChI:
InChI=1S/C7H4Cl2O2/c8-4-1-6(9)5(3-10)7(11)2-4/h1-3,11H
InChIKey:
XFYKHXQQNRESHU-UHFFFAOYSA-N

Cite this record

CBID:9012 http://www.chembase.cn/molecule-9012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-6-hydroxybenzaldehyde
IUPAC Traditional name
2,4-dichloro-6-hydroxybenzaldehyde
Synonyms
2,4-Dichloro-6-hydroxybenzaldehyde
2,4-Dichloro-6-hydroxybenzaldehyde
4,6-Dichlorosalicylaldehyde
4,6-二氯水杨醛
CAS Number
78443-72-8
MDL Number
MFCD00016590
PubChem SID
160972319
PubChem CID
528390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 528390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.0442853  H Acceptors
H Donor LogD (pH = 5.5) 3.228144 
LogD (pH = 7.4) 2.7338278  Log P 3.2402723 
Molar Refractivity 44.2325 cm3 Polarizability 16.713345 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-53°C expand Show data source
51-53°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT, AIR SENSITIVE expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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