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713-68-8 molecular structure
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3-phenoxyphenol

ChemBase ID: 83323
Molecular Formular: C12H10O2
Molecular Mass: 186.2066
Monoisotopic Mass: 186.06807956
SMILES and InChIs

SMILES:
O(c1cc(ccc1)O)c1ccccc1
Canonical SMILES:
Oc1cccc(c1)Oc1ccccc1
InChI:
InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H
InChIKey:
HBUCPZGYBSEEHF-UHFFFAOYSA-N

Cite this record

CBID:83323 http://www.chembase.cn/molecule-83323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenoxyphenol
IUPAC Traditional name
3-phenoxyphenol
Synonyms
3-Phenoxyphenol
3-Hydroxydiphenyl ether
3-Hydroxyphenyl phenyl ether
3-Phenoxyphenol
M-PHENOXYPHENOL
3-苯氧基苯酚
CAS Number
713-68-8
EC Number
211-930-3
MDL Number
MFCD00003543
PubChem SID
162070442
24856184
PubChem CID
12842

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.098406  H Acceptors
H Donor LogD (pH = 5.5) 3.169859 
LogD (pH = 7.4) 3.1614103  Log P 3.1699677 
Molar Refractivity 54.2797 cm3 Polarizability 21.269468 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
41 - 42°C expand Show data source
41-42 °C(lit.) expand Show data source
41-42°C expand Show data source
Boiling Point
174-176°C/7mm expand Show data source
185 °C/12 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.159 expand Show data source
1.159 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.601 expand Show data source
n20/D 1.601(lit.) expand Show data source
Hydrophobicity(logP)
3.573 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
RTECS
SM7700000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
22-36/37/38 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5OC6H4OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205001 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 269980 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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