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90005-55-3 molecular structure
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1-(3-amino-2-hydroxyphenyl)ethan-1-one hydrochloride

ChemBase ID: 160168
Molecular Formular: C8H10ClNO2
Molecular Mass: 187.6235
Monoisotopic Mass: 187.04000625
SMILES and InChIs

SMILES:
c1ccc(c(c1C(=O)C)O)N.Cl
Canonical SMILES:
CC(=O)c1cccc(c1O)N.Cl
InChI:
InChI=1S/C8H9NO2.ClH/c1-5(10)6-3-2-4-7(9)8(6)11;/h2-4,11H,9H2,1H3;1H
InChIKey:
BSWMUKIPTBQFPN-UHFFFAOYSA-N

Cite this record

CBID:160168 http://www.chembase.cn/molecule-160168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-amino-2-hydroxyphenyl)ethan-1-one hydrochloride
IUPAC Traditional name
1-(3-amino-2-hydroxyphenyl)ethanone hydrochloride
Synonyms
2-Acetyl-6-aminophenol Hydrochloride
1-(3-Amino-2-hydroxyphenyl)ethanone Hydrochloride
3'-Amino-2'-hydroxy-acetophenone Hydrochloride
3'-Amino-2'-hydroxyacetophenone Hydrochloride
CAS Number
90005-55-3
PubChem SID
162254303
PubChem CID
459293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A611180 external link Add to cart
PubChem 459293 external link
Data Source Data ID Price
TRC
A611180 external link Add to cart Please log in.
Data Source Data ID
PubChem 459293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.987636  H Acceptors
H Donor LogD (pH = 5.5) 1.043137 
LogD (pH = 7.4) 1.0482229  Log P 1.0484021 
Molar Refractivity 43.1421 cm3 Polarizability 15.81565 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Light Brown Solid expand Show data source
Melting Point
156-160°C expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A611180 external link
Reagent used to prepare Aminophenol derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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