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876710-76-8 molecular structure
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6-fluoro-1H-1,3-benzodiazole-2-carboxylic acid

ChemBase ID: 16144
Molecular Formular: C8H5FN2O2
Molecular Mass: 180.1359032
Monoisotopic Mass: 180.03350563
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cc(cc2)F)C(=O)O
Canonical SMILES:
Fc1ccc2c(c1)[nH]c(n2)C(=O)O
InChI:
InChI=1S/C8H5FN2O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey:
TYXHLKWWJIWESF-UHFFFAOYSA-N

Cite this record

CBID:16144 http://www.chembase.cn/molecule-16144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-1H-1,3-benzodiazole-2-carboxylic acid
IUPAC Traditional name
5-fluoro-3H-1,3-benzodiazole-2-carboxylic acid
Synonyms
6-Fluoro-1H-benzoimidazole-2-carboxylic acid
CAS Number
876710-76-8
MDL Number
MFCD06739058
PubChem SID
160979451
PubChem CID
3157481

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3157481 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8586876  H Acceptors
H Donor LogD (pH = 5.5) -0.82000643 
LogD (pH = 7.4) -1.9927942  Log P 0.8625723 
Molar Refractivity 41.9183 cm3 Polarizability 16.707544 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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