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133077-42-6 molecular structure
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3-(3-fluorophenoxy)propanoic acid

ChemBase ID: 19037
Molecular Formular: C9H9FO3
Molecular Mass: 184.1643632
Monoisotopic Mass: 184.05357237
SMILES and InChIs

SMILES:
C(=O)(CCOc1cc(F)ccc1)O
Canonical SMILES:
OC(=O)CCOc1cccc(c1)F
InChI:
InChI=1S/C9H9FO3/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1-3,6H,4-5H2,(H,11,12)
InChIKey:
TWGIQPNNPXKPLC-UHFFFAOYSA-N

Cite this record

CBID:19037 http://www.chembase.cn/molecule-19037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-fluorophenoxy)propanoic acid
IUPAC Traditional name
3-(3-fluorophenoxy)propanoic acid
Synonyms
3-(3-Fluoro-phenoxy)-propionic acid
3-(3-fluorophenoxy)propanoic acid
CAS Number
133077-42-6
MDL Number
MFCD01931913
PubChem SID
160982344
PubChem CID
15086015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15086015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6961036  H Acceptors
H Donor LogD (pH = 5.5) -0.1292986 
LogD (pH = 7.4) -1.6337665  Log P 1.6732725 
Molar Refractivity 43.5216 cm3 Polarizability 16.81165 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)
Hydrophobicity(logP)
1.893 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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