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883502-00-9 molecular structure
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2-(2-chloro-4,5-difluorophenyl)acetic acid

ChemBase ID: 13703
Molecular Formular: C8H5ClF2O2
Molecular Mass: 206.5739064
Monoisotopic Mass: 205.99461352
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)CC(=O)O)Cl)F)F
Canonical SMILES:
OC(=O)Cc1cc(F)c(cc1Cl)F
InChI:
InChI=1S/C8H5ClF2O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)
InChIKey:
HQCLABFTLVSILQ-UHFFFAOYSA-N

Cite this record

CBID:13703 http://www.chembase.cn/molecule-13703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloro-4,5-difluorophenyl)acetic acid
IUPAC Traditional name
(2-chloro-4,5-difluorophenyl)acetic acid
Synonyms
2-Chloro-4,5-difluorophenylacetic acid
2-Chloro-4,5-difluorophenylacetic acid
2-氯-4,5-二氟苯乙酸
CAS Number
883502-00-9
MDL Number
MFCD04973421
PubChem SID
160977010
PubChem CID
5020331

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5020331 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8807957  H Acceptors
H Donor LogD (pH = 5.5) -0.069442734 
LogD (pH = 7.4) -0.98670226  Log P 2.5004427 
Molar Refractivity 42.6032 cm3 Polarizability 16.071648 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
99-101°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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