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164149-28-4 molecular structure
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4-cyano-2-fluorobenzoic acid

ChemBase ID: 99894
Molecular Formular: C8H4FNO2
Molecular Mass: 165.1212632
Monoisotopic Mass: 165.02260659
SMILES and InChIs

SMILES:
OC(=O)c1c(cc(cc1)C#N)F
Canonical SMILES:
N#Cc1ccc(c(c1)F)C(=O)O
InChI:
InChI=1S/C8H4FNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)
InChIKey:
KEJMSTJTAWACNI-UHFFFAOYSA-N

Cite this record

CBID:99894 http://www.chembase.cn/molecule-99894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-cyano-2-fluorobenzoic acid
IUPAC Traditional name
4-cyano-2-fluorobenzoic acid
Synonyms
4-Carboxy-3-fluorobenzonitrile
4-Cyano-2-fluorobenzoic acid
4-Cyano-2-fluorobenzoic acid
4-氰基-2-氟苯甲酸
CAS Number
164149-28-4
EC Number
000-000-0
MDL Number
MFCD03094454
Beilstein Number
8051929
PubChem SID
162086141
PubChem CID
590659

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.773473  H Acceptors
H Donor LogD (pH = 5.5) -1.0342237 
LogD (pH = 7.4) -1.8664383  Log P 1.6296269 
Molar Refractivity 39.2522 cm3 Polarizability 14.279767 Å3
Polar Surface Area 61.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
214-216°C expand Show data source
214-218°C expand Show data source
215-219 °C expand Show data source
Storage Warning
Harmful/Irritant/Corrosive expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
22-41 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H302-H318 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H4FNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 703931 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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