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886503-52-2 molecular structure
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4-methoxy-2-(trifluoromethoxy)benzaldehyde

ChemBase ID: 97803
Molecular Formular: C9H7F3O3
Molecular Mass: 220.1452896
Monoisotopic Mass: 220.03472874
SMILES and InChIs

SMILES:
O(c1c(ccc(c1)OC)C=O)C(F)(F)F
Canonical SMILES:
COc1ccc(c(c1)OC(F)(F)F)C=O
InChI:
InChI=1S/C9H7F3O3/c1-14-7-3-2-6(5-13)8(4-7)15-9(10,11)12/h2-5H,1H3
InChIKey:
NPUIWDQXZDLZIM-UHFFFAOYSA-N

Cite this record

CBID:97803 http://www.chembase.cn/molecule-97803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-2-(trifluoromethoxy)benzaldehyde
IUPAC Traditional name
4-methoxy-2-(trifluoromethoxy)benzaldehyde
Synonyms
4-Methoxy-2-(trifluoromethoxy)benzaldehyde
2-trifluoromethoxy-4-methoxybenzaldehyde
4-Formyl-3-(trifluoromethoxy)anisole
2-Formyl-5-methoxy-alpha,alpha,alpha-trifluoroanisole
4-Methoxy-2-(trifluoromethoxy)benzaldehyde
4-甲氧基-2-三氟甲氧基苯甲醛
CAS Number
886503-52-2
MDL Number
MFCD06660317
PubChem SID
162084349
PubChem CID
17750806

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9591885  LogD (pH = 7.4) 2.9591885 
Log P 2.9591885  Molar Refractivity 42.1755 cm3
Polarizability 16.81983 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4870 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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