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42580-42-7 molecular structure
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2,5-bis(trifluoromethyl)benzoic acid

ChemBase ID: 11830
Molecular Formular: C9H4F6O2
Molecular Mass: 258.1172792
Monoisotopic Mass: 258.01154869
SMILES and InChIs

SMILES:
C(=O)(c1c(ccc(c1)C(F)(F)F)C(F)(F)F)O
Canonical SMILES:
OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C9H4F6O2/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H,16,17)
InChIKey:
PINBPLCVZSKLTF-UHFFFAOYSA-N

Cite this record

CBID:11830 http://www.chembase.cn/molecule-11830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-bis(trifluoromethyl)benzoic acid
IUPAC Traditional name
2,5-bis(trifluoromethyl)benzoic acid
Synonyms
2,5-Bis(trifluoromethyl)benzoic acid
2,5-Bis(trifluoromethyl)benzoic acid 98%
2,5-Bis(trifluoromethyl)benzoic acid
2,5-双(三氟甲基)苯甲酸
CAS Number
42580-42-7
MDL Number
MFCD00013249
PubChem SID
160975137
24859498
PubChem CID
736187

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9838417  H Acceptors
H Donor LogD (pH = 5.5) 0.9092456 
LogD (pH = 7.4) -0.089953035  Log P 3.3865256 
Molar Refractivity 45.2616 cm3 Polarizability 15.782945 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77-80°C expand Show data source
78-80 °C(lit.) expand Show data source
78-80°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(CF3)2C6H3CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 325279 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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