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162105336 molecular structure
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2-amino-6-(trifluoromethoxy)benzoic acid

ChemBase ID: 100188
Molecular Formular: C8H6F3NO3
Molecular Mass: 221.1333496
Monoisotopic Mass: 221.02997772
SMILES and InChIs

SMILES:
O=C(c1c(cccc1OC(F)(F)F)N)O
Canonical SMILES:
OC(=O)c1c(cccc1N)OC(F)(F)F
InChI:
InChI=1S/C8H6F3NO3/c9-8(10,11)15-5-3-1-2-4(12)6(5)7(13)14/h1-3H,12H2,(H,13,14)
InChIKey:
GPGNUJGCHLXOIW-UHFFFAOYSA-N

Cite this record

CBID:100188 http://www.chembase.cn/molecule-100188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-6-(trifluoromethoxy)benzoic acid
IUPAC Traditional name
2-amino-6-(trifluoromethoxy)benzoic acid
Synonyms
2-Carboxy-3-(trifluoromethoxy)aniline
2-Amino-6-(trifluoromethoxy)benzoic acid
PubChem SID
162105336
PubChem CID
11096155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 11096155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2905364  H Acceptors
H Donor LogD (pH = 5.5) 1.5626003 
LogD (pH = 7.4) -0.14841354  Log P 2.8830144 
Molar Refractivity 41.0849 cm3 Polarizability 16.023523 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Keep Cold/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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