CAS No.85118-33-8,4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3(2H)-one monohydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	85118-33-8
Name:	4,5,6,7-tetrahydroisoxazolo[5,4-c]pyridin-3(2H)-one monohydrochloride

Formula:	C₆H₉ClN₂O₂
Molecular Weight:	176.6
Synonyms:	4,5,6,7-Tetrahydro[1,2]oxazolo[5,4-c]pyridin-3(2H)-one hydrochloride (1:1);4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3(2H)-one monohydrochloride;Isoxazolo[5,4-c]pyridin-3-ol, 4,5,6,7-tetrahydro-, hydrochloride (1:1);4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3(2H)-one monohydrochloride;4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3-ol hydrochloride;
EINECS:	285-687-7
Melting Point:	236 °C
Boiling Point:	295.7 °C at 760 mmHg
Flash Point:	132.6 °C
Safety:	22-24/25
PSA:	58.03000
LogP:	0.74440

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Specification

The Isoxazolo[5,4-c]pyridin-3(2H)-one, 4,5,6,7-tetrahydro-, hydrochloride (1:1), with the CAS registry number 85118-33-8, is also known as 4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridin-3-ol hydrochloride. Its EINECS number is 285-687-7. This chemical's molecular formula is C₆H₉ClN₂O₂ and molecular weight is 176.6. What's more, its IUPAC name is 4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one hydrochloride. You should not breathe dust. when using it, you must avoid contact with skin and eyes.

Physical properties of Isoxazolo[5,4-c]pyridin-3(2H)-one, 4,5,6,7-tetrahydro-, hydrochloride (1:1) are: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 4.02; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 32.78 Å²; (11)Flash Point: 132.6 °C; (12)Enthalpy of Vaporization: 54.62 kJ/mol; (13)Boiling Point: 295.7 °C at 760 mmHg; (14)Vapour Pressure: 0.00113 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CNCC2=C1C(=O)NO2.Cl
(2)InChI: InChI=1S/C6H8N2O2.ClH/c9-6-4-1-2-7-3-5(4)10-8-6;/h7H,1-3H2,(H,8,9);1H
(3)InChIKey: ZDZDSZQYRBZPNN-UHFFFAOYSA-N