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50823-87-5 molecular structure
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4-methoxy-3-(trifluoromethyl)benzaldehyde

ChemBase ID: 94804
Molecular Formular: C9H7F3O2
Molecular Mass: 204.1458896
Monoisotopic Mass: 204.03981412
SMILES and InChIs

SMILES:
O(c1c(cc(cc1)C=O)C(F)(F)F)C
Canonical SMILES:
COc1ccc(cc1C(F)(F)F)C=O
InChI:
InChI=1S/C9H7F3O2/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-5H,1H3
InChIKey:
UMZQFCFPWAFMRL-UHFFFAOYSA-N

Cite this record

CBID:94804 http://www.chembase.cn/molecule-94804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3-(trifluoromethyl)benzaldehyde
IUPAC Traditional name
4-methoxy-3-(trifluoromethyl)benzaldehyde
Synonyms
4-Methoxy-3-(trifluoromethyl)benzaldehyde
4-Methoxy-3-(trifluoromethyl)benzaldehyde
4-甲氧基-3-三氟甲基苯甲醛
CAS Number
50823-87-5
MDL Number
MFCD01091012
PubChem SID
162081458
PubChem CID
2775291

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775291 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4059253  LogD (pH = 7.4) 2.4059253 
Log P 2.4059253  Molar Refractivity 45.0789 cm3
Polarizability 16.020037 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37-40°C expand Show data source
38-40°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/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
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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