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132927-09-4 molecular structure
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2-methoxy-4-(trifluoromethyl)benzaldehyde

ChemBase ID: 97472
Molecular Formular: C9H7F3O2
Molecular Mass: 204.1458896
Monoisotopic Mass: 204.03981412
SMILES and InChIs

SMILES:
O=Cc1c(cc(cc1)C(F)(F)F)OC
Canonical SMILES:
COc1cc(ccc1C=O)C(F)(F)F
InChI:
InChI=1S/C9H7F3O2/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h2-5H,1H3
InChIKey:
KKESHHUPAFNMPH-UHFFFAOYSA-N

Cite this record

CBID:97472 http://www.chembase.cn/molecule-97472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-4-(trifluoromethyl)benzaldehyde
IUPAC Traditional name
2-methoxy-4-(trifluoromethyl)benzaldehyde
Synonyms
2-Methoxy-4-(trifluoromethyl)benzaldehyde
2-Methoxy-4-(trifluoromethyl)benzaldehyde 99%
2-METHOXY-4-(TRIFLUOROMETHYL)BENZALDEHYDE
2-甲氧基-4-(三氟甲氧)苯甲醛
CAS Number
132927-09-4
MDL Number
MFCD04115975
PubChem SID
162084079
PubChem CID
4984704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4984704 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 16.021433 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
51-55°C 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
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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