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146328-87-2 molecular structure
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5-cyano-2-fluorobenzoic acid

ChemBase ID: 98652
Molecular Formular: C8H4FNO2
Molecular Mass: 165.1212632
Monoisotopic Mass: 165.02260659
SMILES and InChIs

SMILES:
OC(=O)c1c(ccc(c1)C#N)F
Canonical SMILES:
N#Cc1ccc(c(c1)C(=O)O)F
InChI:
InChI=1S/C8H4FNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
InChIKey:
UQXVUTYCTZULCD-UHFFFAOYSA-N

Cite this record

CBID:98652 http://www.chembase.cn/molecule-98652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-cyano-2-fluorobenzoic acid
IUPAC Traditional name
5-cyano-2-fluorobenzoic acid
Synonyms
5-Cyano-2-fluorobenzoic acid
CAS Number
146328-87-2
MDL Number
MFCD03094321
PubChem SID
162085038
PubChem CID
2778462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0934515  H Acceptors
H Donor LogD (pH = 5.5) -0.74707174 
LogD (pH = 7.4) -1.8327624  Log P 1.6296269 
Molar Refractivity 39.2522 cm3 Polarizability 14.279001 Å3
Polar Surface Area 61.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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