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2215-77-2 molecular structure
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4-phenoxybenzoic acid

ChemBase ID: 52529
Molecular Formular: C13H10O3
Molecular Mass: 214.2167
Monoisotopic Mass: 214.06299418
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)Oc1ccccc1)O
Canonical SMILES:
OC(=O)c1ccc(cc1)Oc1ccccc1
InChI:
InChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)
InChIKey:
RYAQFHLUEMJOMF-UHFFFAOYSA-N

Cite this record

CBID:52529 http://www.chembase.cn/molecule-52529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenoxybenzoic acid
IUPAC Traditional name
P-phenoxybenzoic acid
Synonyms
4-Phenoxybenzoic acid
4-Phenoxybenzoic acid
4-Carboxydiphenyl ether
4-苯氧基苯甲酸
CAS Number
2215-77-2
EC Number
218-682-5
MDL Number
MFCD00002539
Beilstein Number
2212463
PubChem SID
24854791
162057292
PubChem CID
75182

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.298824  H Acceptors
H Donor LogD (pH = 5.5) 1.9054717 
LogD (pH = 7.4) 0.16726635  Log P 3.131116 
Molar Refractivity 59.555 cm3 Polarizability 22.975433 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
160-164°C expand Show data source
161-163°C expand Show data source
163 - 165°C expand Show data source
163-165 °C(lit.) expand Show data source
163-165°C expand Show data source
Hydrophobicity(logP)
3.983 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
98% expand Show data source
99% expand Show data source
Linear Formula
C6H5OC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 246182 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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