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1017083-37-2 molecular structure
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4-hydroxy-2-(trifluoromethoxy)benzaldehyde

ChemBase ID: 179963
Molecular Formular: C8H5F3O3
Molecular Mass: 206.1187096
Monoisotopic Mass: 206.01907868
SMILES and InChIs

SMILES:
C(=O)c1c(cc(cc1)O)OC(F)(F)F
Canonical SMILES:
O=Cc1ccc(cc1OC(F)(F)F)O
InChI:
InChI=1S/C8H5F3O3/c9-8(10,11)14-7-3-6(13)2-1-5(7)4-12/h1-4,13H
InChIKey:
HPHHSFUXCMITFI-UHFFFAOYSA-N

Cite this record

CBID:179963 http://www.chembase.cn/molecule-179963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-2-(trifluoromethoxy)benzaldehyde
IUPAC Traditional name
4-hydroxy-2-(trifluoromethoxy)benzaldehyde
Synonyms
4-Hydroxy-2-(trifluoromethoxy)benzaldehyde
CAS Number
1017083-37-2
MDL Number
MFCD06797920
PubChem SID
164235873
PubChem CID
24721507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24721507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2416897  H Acceptors
H Donor LogD (pH = 5.5) 2.8055477 
LogD (pH = 7.4) 2.4302852  Log P 2.8132944 
Molar Refractivity 37.6932 cm3 Polarizability 14.987173 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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