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81322-67-0 molecular structure
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3-chloro-6-hydroxy-2,4-dimethylbenzaldehyde

ChemBase ID: 93004
Molecular Formular: C9H9ClO2
Molecular Mass: 184.61956
Monoisotopic Mass: 184.02910721
SMILES and InChIs

SMILES:
O=Cc1c(cc(c(c1C)Cl)C)O
Canonical SMILES:
O=Cc1c(O)cc(c(c1C)Cl)C
InChI:
InChI=1S/C9H9ClO2/c1-5-3-8(12)7(4-11)6(2)9(5)10/h3-4,12H,1-2H3
InChIKey:
NXNLQPJNVDGFOE-UHFFFAOYSA-N

Cite this record

CBID:93004 http://www.chembase.cn/molecule-93004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-6-hydroxy-2,4-dimethylbenzaldehyde
IUPAC Traditional name
3-chloro-6-hydroxy-2,4-dimethylbenzaldehyde
Synonyms
3-Chloro-2,4-dimethyl-6-hydroxybenzaldehyde 98%
CAS Number
81322-67-0
MDL Number
MFCD00732125
PubChem SID
162079702
PubChem CID
3335082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9955 external link Add to cart Please log in.
Data Source Data ID
PubChem 3335082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.083682  H Acceptors
H Donor LogD (pH = 5.5) 3.6619473 
LogD (pH = 7.4) 3.581948  Log P 3.6630702 
Molar Refractivity 49.5101 cm3 Polarizability 18.245085 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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