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657-06-7 molecular structure
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2-chloro-5-(trifluoromethyl)benzoic acid

ChemBase ID: 7575
Molecular Formular: C8H4ClF3O2
Molecular Mass: 224.5643696
Monoisotopic Mass: 223.98519171
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)O)Cl)C(F)(F)F
Canonical SMILES:
OC(=O)c1cc(ccc1Cl)C(F)(F)F
InChI:
InChI=1S/C8H4ClF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey:
WLXRKCGYQAKHSJ-UHFFFAOYSA-N

Cite this record

CBID:7575 http://www.chembase.cn/molecule-7575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(trifluoromethyl)benzoic acid
IUPAC Traditional name
2-chloro-5-(trifluoromethyl)benzoic acid
Synonyms
2-Chloro-5-(trifluoromethyl)benzoic acid
2-Chloro-5-(trifluoromethyl)benzoic acid 98%
2-Chloro-5-(trifluoromethyl)benzoic acid
2-氯-5-(三氟甲基)苯甲酸
CAS Number
657-06-7
MDL Number
MFCD00061094
PubChem SID
24863469
160970882
PubChem CID
688182

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688182 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9285884  H Acceptors
H Donor LogD (pH = 5.5) 0.58552444 
LogD (pH = 7.4) -0.36975724  Log P 3.112722 
Molar Refractivity 44.0927 cm3 Polarizability 16.059633 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
93-96 °C(lit.) expand Show data source
93-96°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
Linear Formula
ClC6H3(CF3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 376833 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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