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531529-72-3 molecular structure
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2-amino-3,4,5-trifluorobenzoic acid

ChemBase ID: 807643
Molecular Formular: C7H4F3NO2
Molecular Mass: 191.1073696
Monoisotopic Mass: 191.01941303
SMILES and InChIs

SMILES:
c1(C(=O)O)c(c(c(c(c1)F)F)F)N
Canonical SMILES:
OC(=O)c1cc(F)c(c(c1N)F)F
InChI:
InChI=1S/C7H4F3NO2/c8-3-1-2(7(12)13)6(11)5(10)4(3)9/h1H,11H2,(H,12,13)
InChIKey:
SSLDKXORXLCJBF-UHFFFAOYSA-N

Cite this record

CBID:807643 http://www.chembase.cn/molecule-807643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3,4,5-trifluorobenzoic acid
IUPAC Traditional name
2-amino-3,4,5-trifluorobenzoic acid
Synonyms
2-AMINO-3,4,5-TRIFLUOROBENZOIC ACID
CAS Number
531529-72-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25738 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25738 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1076503  H Acceptors
H Donor LogD (pH = 5.5) 0.4735511 
LogD (pH = 7.4) -1.214106  Log P 1.8800086 
Molar Refractivity 38.6638 cm3 Polarizability 13.370537 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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