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448-36-2 molecular structure
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2-methoxy-4-(trifluoromethyl)benzoic acid

ChemBase ID: 97474
Molecular Formular: C9H7F3O3
Molecular Mass: 220.1452896
Monoisotopic Mass: 220.03472874
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1)C(F)(F)F)OC)O
Canonical SMILES:
COc1cc(ccc1C(=O)O)C(F)(F)F
InChI:
InChI=1S/C9H7F3O3/c1-15-7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey:
QWRIRBUKLBWVNF-UHFFFAOYSA-N

Cite this record

CBID:97474 http://www.chembase.cn/molecule-97474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-4-(trifluoromethyl)benzoic acid
IUPAC Traditional name
2-methoxy-4-(trifluoromethyl)benzoic acid
Synonyms
2-Methoxy-4-(trifluoromethyl)benzoic acid
2-Carboxy-5-(trifluoromethyl)anisole
4-Carboxy-3-methoxybenzotrifluoride
2-Methoxy-4-(trifluoromethyl)benzoic acid
2-甲氧基-4-(三氟甲基)苯甲酸
CAS Number
448-36-2
MDL Number
MFCD04115976
PubChem SID
162084081
PubChem CID
3690873

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3690873 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6951132  H Acceptors
H Donor LogD (pH = 5.5) 0.54747796 
LogD (pH = 7.4) -0.9564297  Log P 2.351006 
Molar Refractivity 45.7511 cm3 Polarizability 16.59372 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-128°C expand Show data source
125-130°C expand Show data source
Storage Warning
Irritant 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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