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1000339-54-7 molecular structure
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2-methoxy-3-(trifluoromethyl)benzaldehyde

ChemBase ID: 96922
Molecular Formular: C9H7F3O2
Molecular Mass: 204.1458896
Monoisotopic Mass: 204.03981412
SMILES and InChIs

SMILES:
O=Cc1c(c(ccc1)C(F)(F)F)OC
Canonical SMILES:
O=Cc1cccc(c1OC)C(F)(F)F
InChI:
InChI=1S/C9H7F3O2/c1-14-8-6(5-13)3-2-4-7(8)9(10,11)12/h2-5H,1H3
InChIKey:
XBRULUWQNDWLMN-UHFFFAOYSA-N

Cite this record

CBID:96922 http://www.chembase.cn/molecule-96922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-3-(trifluoromethyl)benzaldehyde
IUPAC Traditional name
2-methoxy-3-(trifluoromethyl)benzaldehyde
Synonyms
2-Methoxy-3-(trifluoromethyl)benzaldehyde, JRD
2-Methoxy-3-(trifluoromethyl)benzaldehyde
2-甲氧基-3-(三氟甲基)苯甲醛, JRD
CAS Number
1000339-54-7
MDL Number
MFCD08741399
PubChem SID
162083566
PubChem CID
20111868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20111868 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 16.02224 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive 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
P280G-P305+P351+P338 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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