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348-10-7 molecular structure
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2-(2-fluorophenoxy)acetic acid

ChemBase ID: 24812
Molecular Formular: C8H7FO3
Molecular Mass: 170.1377832
Monoisotopic Mass: 170.0379223
SMILES and InChIs

SMILES:
C(=O)(COc1c(F)cccc1)O
Canonical SMILES:
OC(=O)COc1ccccc1F
InChI:
InChI=1S/C8H7FO3/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey:
CEAXCCNKYPOHDP-UHFFFAOYSA-N

Cite this record

CBID:24812 http://www.chembase.cn/molecule-24812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-fluorophenoxy)acetic acid
IUPAC Traditional name
O-fluorophenoxyacetic acid
Synonyms
(2-Fluorophenoxy)acetic acid
(2-Fluoro-phenoxy)-acetic acid
CAS Number
348-10-7
MDL Number
MFCD02223229
PubChem SID
160988119
PubChem CID
223073

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.140065  H Acceptors
H Donor LogD (pH = 5.5) -0.89712554 
LogD (pH = 7.4) -2.0191438  Log P 1.4362597 
Molar Refractivity 38.8222 cm3 Polarizability 14.998052 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138 - 140°C expand Show data source
Partition Coefficient
1.518 expand Show data source
Hydrophobicity(logP)
1.433 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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