CAS No.21892-80-8,3-Methyl-2-benzoxazolinone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	21892-80-8
Name:	3-Methyl-2-benzoxazolinone
Article Data:	2

Formula:	C₈H₇NO₂
Molecular Weight:	149.149
Synonyms:	2-Benzoxazolinone,3-methyl- (6CI,8CI);3-Methyl-2(3H)-benzoxazolone;3-Methyl-2-benzoxazolinone;3-Methyl-3H-benzoxazol-2-one;3-Methylbenzo[d]oxazol-2(3H)-one;3-Methylbenzoxazolone;N-Methyl-2-benzoxazolinone;N-Methylbenzoxazolone;
EINECS:	250-319-6
Density:	1.273 g/cm³
Melting Point:	82-86 °C
Boiling Point:	238.073 °C at 760 mmHg
Flash Point:	97.784 °C
Appearance:	pink to light brown crystalline powder
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	24/25
PSA:	35.14000
LogP:	1.13150

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Specification

The 2(3H)-Benzoxazolone,3-methyl-, with CAS registry number 21892-80-8, belongs to the following product category: Oxazole & Isoxazole. It has the systematic name of 3-methyl-1,3-benzoxazol-2(3H)-one. This chemical is a kind of pink to light brown crystalline powder. And the chemical formula of this chemical is C₈H₇NO₂. What's more, its EINECS is 250-319-6.

Physical properties of 2(3H)-Benzoxazolone,3-methyl-: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 4.71; (6)ACD/BCF (pH 7.4): 4.71; (7)ACD/KOC (pH 5.5): 105.49; (8)ACD/KOC (pH 7.4): 105.49; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.54 Å²; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 39.21 cm³; (15)Molar Volume: 117.1 cm³; (16)Polarizability: 15.54×10^-24cm³; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.273 g/cm³; (19)Flash Point: 97.8 °C; (20)Enthalpy of Vaporization: 47.49 kJ/mol; (21)Boiling Point: 238.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0433 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2(3H)-Benzoxazolone,3-methyl- is harmful if swallowed. When use this chemical, avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Oc1ccccc1N2C
(2)InChI: InChI=1/C8H7NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
(3)InChIKey: QRMRRLXXFHXMBC-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C8H7NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
(5)Std. InChIKey: QRMRRLXXFHXMBC-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	890mg/kg (890mg/kg)		Archives Internationales de Pharmacodynamie et de Therapie. Vol. 94, Pg. 211, 1953.