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223127-47-7 molecular structure
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4-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid

ChemBase ID: 101347
Molecular Formular: C13H8F3NO2
Molecular Mass: 267.2033296
Monoisotopic Mass: 267.05071316
SMILES and InChIs

SMILES:
C(c1cnc(c2ccc(C(=O)O)cc2)cc1)(F)(F)F
Canonical SMILES:
OC(=O)c1ccc(cc1)c1ccc(cn1)C(F)(F)F
InChI:
InChI=1S/C13H8F3NO2/c14-13(15,16)10-5-6-11(17-7-10)8-1-3-9(4-2-8)12(18)19/h1-7H,(H,18,19)
InChIKey:
FSLUYPHZCSKJJZ-UHFFFAOYSA-N

Cite this record

CBID:101347 http://www.chembase.cn/molecule-101347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid
IUPAC Traditional name
4-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid
Synonyms
4-[5-(trifluoromethyl)pyrid-2-yl]benzoic acid
CAS Number
223127-47-7
MDL Number
MFCD09817475
PubChem SID
162088224
PubChem CID
22730671

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 22730671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0222764  H Acceptors
H Donor LogD (pH = 5.5) 1.75611 
LogD (pH = 7.4) 0.1324557  Log P 2.9281044 
Molar Refractivity 61.8952 cm3 Polarizability 23.763992 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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