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287172-74-1 molecular structure
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2-chloro-3,6-difluorobenzoic acid

ChemBase ID: 7283
Molecular Formular: C7H3ClF2O2
Molecular Mass: 192.5473264
Monoisotopic Mass: 191.97896346
SMILES and InChIs

SMILES:
c1cc(c(c(c1F)Cl)C(=O)O)F
Canonical SMILES:
Fc1ccc(c(c1Cl)C(=O)O)F
InChI:
InChI=1S/C7H3ClF2O2/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2H,(H,11,12)
InChIKey:
COWJYTLVSFKOPM-UHFFFAOYSA-N

Cite this record

CBID:7283 http://www.chembase.cn/molecule-7283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3,6-difluorobenzoic acid
IUPAC Traditional name
2-chloro-3,6-difluorobenzoic acid
Synonyms
2-Chloro-3,6-difluorobenzoic acid
2-Chloro-3,6-difluorobenzoic acid
2-氯-3,6-二氟苯甲酸
CAS Number
287172-74-1
EC Number
000-000-0
MDL Number
MFCD01631441
PubChem SID
160970590
PubChem CID
2773530

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.997453  H Acceptors
H Donor LogD (pH = 5.5) -0.694628 
LogD (pH = 7.4) -1.0034136  Log P 2.5202773 
Molar Refractivity 38.5518 cm3 Polarizability 14.314145 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
126-128°C expand Show data source
126-128°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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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