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129623-61-6 molecular structure
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4-(4-fluorophenoxy)benzoic acid

ChemBase ID: 139816
Molecular Formular: C13H9FO3
Molecular Mass: 232.2071632
Monoisotopic Mass: 232.05357237
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)O)Oc1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)Oc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C13H9FO3/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8H,(H,15,16)
InChIKey:
YYKALFXKRWCSLY-UHFFFAOYSA-N

Cite this record

CBID:139816 http://www.chembase.cn/molecule-139816.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluorophenoxy)benzoic acid
IUPAC Traditional name
4-(4-fluorophenoxy)benzoic acid
Synonyms
4-(4-Fluorophenoxy)benzoic acid
4-(4-fluorophenoxy)benzoic acid
4-(4-氟苯氧基)苯甲酸
CAS Number
129623-61-6
MDL Number
MFCD01631892
PubChem SID
162234064
24884428
PubChem CID
5005163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5005163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2989025  H Acceptors
H Donor LogD (pH = 5.5) 2.0482473 
LogD (pH = 7.4) 0.31002548  Log P 3.2738178 
Molar Refractivity 59.7714 cm3 Polarizability 22.671816 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
171 - 173°C expand Show data source
171-175 °C expand Show data source
Hydrophobicity(logP)
4.126 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36-50/53 expand Show data source
Safety Statements
26-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319-H400 expand Show data source
GHS Precautionary statements
P273-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
FC6H4OC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 659487 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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