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91-68-9 molecular structure
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3-(diethylamino)phenol

ChemBase ID: 109897
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
CCN(CC)c1cccc(O)c1
Canonical SMILES:
CCN(c1cccc(c1)O)CC
InChI:
InChI=1S/C10H15NO/c1-3-11(4-2)9-6-5-7-10(12)8-9/h5-8,12H,3-4H2,1-2H3
InChIKey:
WAVOOWVINKGEHS-UHFFFAOYSA-N

Cite this record

CBID:109897 http://www.chembase.cn/molecule-109897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(diethylamino)phenol
IUPAC Traditional name
phenol, 3-(diethylamino)-
Synonyms
N,N-DIETHYL-m-AMINOPHENOL
3-Diethylaminophenol
3-羟基-N,N-二乙基苯胺
CAS Number
91-68-9
EC Number
202-090-9
MDL Number
MFCD00002265
Beilstein Number
908212
PubChem SID
24846564
162096327
24858872
PubChem CID
7062

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7062 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.773479  H Acceptors
H Donor LogD (pH = 5.5) 2.4133434 
LogD (pH = 7.4) 2.488386  Log P 2.4913402 
Molar Refractivity 51.9647 cm3 Polarizability 19.444876 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-72 °C(lit.) expand Show data source
70-73 °C expand Show data source
71°C expand Show data source
Boiling Point
170 °C/15 mmHg(lit.) expand Show data source
278°C expand Show data source
Flash Point
141 °C expand Show data source
285.8 °F expand Show data source
RTECS
SL0550500 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (NT) expand Show data source
97% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(C2H5)2NC6H4OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212935 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 102091 external link
Packaging
100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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