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446-30-0 molecular structure
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4-chloro-2-fluorobenzoic acid

ChemBase ID: 10435
Molecular Formular: C7H4ClFO2
Molecular Mass: 174.5568632
Monoisotopic Mass: 173.98838527
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(=O)O)F)Cl
Canonical SMILES:
Clc1ccc(c(c1)F)C(=O)O
InChI:
InChI=1S/C7H4ClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey:
ZLPXBWMVZANJJQ-UHFFFAOYSA-N

Cite this record

CBID:10435 http://www.chembase.cn/molecule-10435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-fluorobenzoic acid
IUPAC Traditional name
4-chloro-2-fluorobenzoic acid
Synonyms
2-Fluoro-4-chlorobenzoic acid
4-Chloro-2-fluorobenzoic acid
4-Chloro-2-fluorobenzoic acid
4-Chloro-2-fluorobenzoic acid 98%
4-氯-2-氟苯甲酸
CAS Number
446-30-0
EC Number
207-162-3
MDL Number
MFCD00042468
Beilstein Number
973358
PubChem SID
24854795
160973742
24867301
PubChem CID
99152

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3079746  H Acceptors
H Donor LogD (pH = 5.5) 0.20229073 
LogD (pH = 7.4) -1.0468243  Log P 2.3775754 
Molar Refractivity 38.3354 cm3 Polarizability 14.393163 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
203-206°C expand Show data source
204-208 °C expand Show data source
204-208 °C(lit.) expand Show data source
206-208°C expand Show data source
207 - 209°C expand Show data source
Hydrophobicity(logP)
2.513 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
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
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 Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClC6H3(F)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 436763 external link
Application
Useful for the synthesis of novel herbicidal isoxazolecarboxamides1 and for the preparation of potential liquid crystals.2
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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