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142994-09-0 molecular structure
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4-chloro-2-(trifluoromethyl)benzoic acid

ChemBase ID: 94991
Molecular Formular: C8H4ClF3O2
Molecular Mass: 224.5643696
Monoisotopic Mass: 223.98519171
SMILES and InChIs

SMILES:
OC(=O)c1c(cc(cc1)Cl)C(F)(F)F
Canonical SMILES:
Clc1ccc(c(c1)C(F)(F)F)C(=O)O
InChI:
InChI=1S/C8H4ClF3O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
InChIKey:
RKZXXMAQKMOZLK-UHFFFAOYSA-N

Cite this record

CBID:94991 http://www.chembase.cn/molecule-94991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-(trifluoromethyl)benzoic acid
IUPAC Traditional name
4-chloro-2-(trifluoromethyl)benzoic acid
Synonyms
4-Chloro-2-(trifluoromethyl)benzoic acid
4-Chloro-2-(trifluoromethyl)benzoic acid
4-氯-2-(三氟甲基)苯甲酸
CAS Number
142994-09-0
MDL Number
MFCD03094162
PubChem SID
162081642
PubChem CID
2773856

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1154695  H Acceptors
H Donor LogD (pH = 5.5) 0.7564461 
LogD (pH = 7.4) -0.34644705  Log P 3.112722 
Molar Refractivity 44.0927 cm3 Polarizability 16.04938 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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