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1583-58-0 molecular structure
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2,4-difluorobenzoic acid

ChemBase ID: 9073
Molecular Formular: C7H4F2O2
Molecular Mass: 158.1022664
Monoisotopic Mass: 158.01793581
SMILES and InChIs

SMILES:
c1c(cc(c(c1)C(=O)O)F)F
Canonical SMILES:
Fc1ccc(c(c1)F)C(=O)O
InChI:
InChI=1S/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey:
NJYBIFYEWYWYAN-UHFFFAOYSA-N

Cite this record

CBID:9073 http://www.chembase.cn/molecule-9073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-difluorobenzoic acid
IUPAC Traditional name
2,4-difluorobenzoic acid
Synonyms
2,4-Difluorobenzoic acid
2,4-Difluorobenzoic acid 98+%
2,4-Difluorobenzoic acid
2,4-Difluoro-benzoic Acid
NSC 10312
2,4-二氟苯甲酸
CAS Number
1583-58-0
EC Number
216-430-9
MDL Number
MFCD00011670
Beilstein Number
973355
PubChem SID
160972380
24856003
PubChem CID
74102

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4600422  H Acceptors
H Donor LogD (pH = 5.5) -0.113822244 
LogD (pH = 7.4) -1.4707057  Log P 1.9162326 
Molar Refractivity 33.747 cm3 Polarizability 12.265227 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)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light Pink Solid expand Show data source
Melting Point
184-190°C expand Show data source
185-187°C (dec.) expand Show data source
186-190°C expand Show data source
188-190 °C(lit.) expand Show data source
188-190°C expand Show data source
Storage Condition
Refrigerator 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
26-37 expand Show data source
26-37/39 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
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
F2C6H3CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 264296 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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