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403-17-8 molecular structure
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4-chloro-3-fluorobenzoic acid

ChemBase ID: 7343
Molecular Formular: C7H4ClFO2
Molecular Mass: 174.5568632
Monoisotopic Mass: 173.98838527
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)O)F)Cl
Canonical SMILES:
OC(=O)c1ccc(c(c1)F)Cl
InChI:
InChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey:
QPIBHIXKUQKNFP-UHFFFAOYSA-N

Cite this record

CBID:7343 http://www.chembase.cn/molecule-7343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-fluorobenzoic acid
IUPAC Traditional name
4-chloro-3-fluorobenzoic acid
Synonyms
3-Fluoro-4-chlorobenzoic acid
4-Chloro-3-fluorobenzoic acid
4-Chloro-3-fluorobenzoic acid 97%
4-Chloro-3-fluorobenzoic acid
4-氯-3-氟苯甲酸
CAS Number
403-17-8
EC Number
None
MDL Number
MFCD00143290
PubChem SID
160970650
PubChem CID
2736536

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8083453  H Acceptors
H Donor LogD (pH = 5.5) 0.68343973 
LogD (pH = 7.4) -0.88095486  Log P 2.3775754 
Molar Refractivity 38.3354 cm3 Polarizability 14.412638 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
159 - 161°C expand Show data source
190-193°C expand Show data source
Hydrophobicity(logP)
2.84 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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