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153704-09-7 molecular structure
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2-amino-3,5,6-trifluorobenzoic acid

ChemBase ID: 807644
Molecular Formular: C7H4F3NO2
Molecular Mass: 191.1073696
Monoisotopic Mass: 191.01941303
SMILES and InChIs

SMILES:
c1(C(=O)O)c(c(cc(c1F)F)F)N
Canonical SMILES:
OC(=O)c1c(N)c(F)cc(c1F)F
InChI:
InChI=1S/C7H4F3NO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,11H2,(H,12,13)
InChIKey:
QRLTYMNXVLKLAF-UHFFFAOYSA-N

Cite this record

CBID:807644 http://www.chembase.cn/molecule-807644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3,5,6-trifluorobenzoic acid
IUPAC Traditional name
2-amino-3,5,6-trifluorobenzoic acid
Synonyms
2-AMINO-3,5,6-TRIFLUOROBENZOIC ACID
CAS Number
153704-09-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25739 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25739 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1717186  H Acceptors
H Donor LogD (pH = 5.5) -0.42382336 
LogD (pH = 7.4) -1.5702777  Log P 1.8800086 
Molar Refractivity 38.6638 cm3 Polarizability 13.374435 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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