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6795-23-9 molecular structure
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3-phenoxybenzoic acid

ChemBase ID: 150101
Molecular Formular: C13H10O3
Molecular Mass: 214.2167
Monoisotopic Mass: 214.06299418
SMILES and InChIs

SMILES:
c1ccc(cc1)Oc1cccc(c1)C(=O)O
Canonical SMILES:
OC(=O)c1cccc(c1)Oc1ccccc1
InChI:
InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
InChIKey:
NXTDJHZGHOFSQG-UHFFFAOYSA-N

Cite this record

CBID:150101 http://www.chembase.cn/molecule-150101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenoxybenzoic acid
IUPAC Traditional name
M-phenoxybenzoic acid
Synonyms
3-Phenoxybenzoic acid
3-Carboxydiphenyl ether
3-Phenoxybenzoic acid
U - Aflatoxin M1 solution
3-苯氧基苯甲酸
黄曲霉素 M1 溶液
CAS Number
6795-23-9
3739-38-6
EC Number
223-121-2
MDL Number
MFCD00002498
Beilstein Number
2105574
PubChem SID
24870030
24897399
24887221
24851425
162244263
PubChem CID
19539

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8236449  H Acceptors
H Donor LogD (pH = 5.5) 1.4517541 
LogD (pH = 7.4) -0.12024823  Log P 3.131116 
Molar Refractivity 59.555 cm3 Polarizability 22.975927 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
146-149°C expand Show data source
147-149 °C(lit.) expand Show data source
149 - 150°C expand Show data source
Hydrophobicity(logP)
3.983 expand Show data source
RTECS
DH6293500 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
Download expand Show data source
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
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
H315-H319-H335 expand Show data source
H315-H319-H335-H400 expand Show data source
GHS Precautionary statements
P261-P273-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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
C6H5OC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 190276 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 46319 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Sigma Aldrich - 46319 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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