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2252-50-8 molecular structure
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2-chloro-5-fluorobenzoic acid

ChemBase ID: 7607
Molecular Formular: C7H4ClFO2
Molecular Mass: 174.5568632
Monoisotopic Mass: 173.98838527
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)O)Cl)F
Canonical SMILES:
Fc1ccc(c(c1)C(=O)O)Cl
InChI:
InChI=1S/C7H4ClFO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey:
MIZKCMSSYVUZKD-UHFFFAOYSA-N

Cite this record

CBID:7607 http://www.chembase.cn/molecule-7607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-fluorobenzoic acid
IUPAC Traditional name
2-chloro-5-fluorobenzoic acid
Synonyms
2-Chloro-5-fluorobenzoic acid
2-Chloro-5-fluorobenzoic acid 98%
2-Chloro-5-fluorobenzoic acid
2-氯-5-氟苯甲酸
CAS Number
2252-50-8
21901-34-8
MDL Number
MFCD00156967
PubChem SID
160970914
PubChem CID
302888

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7374256  H Acceptors
H Donor LogD (pH = 5.5) -0.31717557 
LogD (pH = 7.4) -1.1210581  Log P 2.3775754 
Molar Refractivity 38.3354 cm3 Polarizability 14.399799 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-149°C expand Show data source
147-150°C expand Show data source
147-150°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
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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