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94240-17-2

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Basic Information
CAS No.: 94240-17-2
Name: 1-(3-Hydroxyphenyl)-2-(methylamino)ethanone hydrochloride
Article Data: 3
Molecular Structure:
Molecular Structure of 94240-17-2 (1-(3-Hydroxyphenyl)-2-(methylamino)ethanone hydrochloride)
Formula: C9H11 N O2 . Cl H
Molecular Weight: 201.653
Synonyms: Ethanone,1-(3-hydroxyphenyl)-2-(methylamino)-, hydrochloride (9CI); 1-(3-Hydroxyphenyl)-2-(methylamino)ethanonehydrochloride
Density: g/cm3
Melting Point: 231-233°C
Boiling Point: 331.2 °C at 760 mmHg
Flash Point: 154.1 °C
PSA: 49.33000
LogP: 1.98720
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Chemistry

Molecular Structure of 1-(3-Hydroxyphenyl)-2-(methylamino)ethanone hydrochloride (CAS NO.94240-17-2):

IUPAC Name: 1-(3-Hydroxyphenyl)-2-(methylamino)ethanone hydrochloride 
Molecular Formula: C9H12ClNO2
Molecular Weight: 201.65 
H-Bond Donor: 3
H-Bond Acceptor: 3
Rotatable Bond Count: 3
Tautomer Count: 23
Exact Mass: 201.055656
MonoIsotopic Mass: 201.055656
Topological Polar Surface Area: 49.3
Heavy Atom Count: 13
Complexity: 159
Mol File: 94240-17-2.mol 
Flash Point: 154.1 °C
Enthalpy of Vaporization: 59.66 kJ/mol
Boiling Point: 331.2 °C at 760 mmHg
Vapour Pressure: 8.21E-05 mmHg at 25 °C
Classification Code: Drug / Therapeutic Agent 
Canonical SMILES: CNCC(=O)C1=CC(=CC=C1)O.Cl
InChI: InChI=1S/C9H11NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,10-11H,6H2,1H3;1H
InChIKey: DEOGEZWYKPQJLP-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 927mg/kg (927mg/kg)   Pharmaceutical Chemistry Journal Vol. 22, Pg. 857, 1988.

Specification

 1-(3-Hydroxyphenyl)-2-(methylamino)ethanone hydrochloride (CAS NO.94240-17-2), its Synonyms are Ethanone, 1-(3-hydroxyphenyl)-2-(methylamino)-, hydrochloride ; 3-Hydroxyphenyl-omega-methylaminoacetophenone hydrochloride ; Ethanone,1-(3-hydroxyphenyl)-2-(methylamino)-, hydrochloride (1:1) ; Ethanone,1-(3-hydroxyphenyl)-2-(methylamino)-, hydrochloride (9CI) .