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4-Isoxazolemethanol,3-methyl- (100367-83-7)

Identification
Name:4-Isoxazolemethanol,3-methyl-
Synonyms:(3-METHYL-ISOXAZOL-4-YL)-METHANOL
CAS:100367-83-7
Molecular Formula: C5H7 N O2
Molecular Weight: 113.11458
InChI: InChI=1/C5H7NO2/c1-4-5(2-7)3-8-6-4/h3,7H,2H2,1H3
Molecular Structure: (C5H7NO2) (3-METHYL-ISOXAZOL-4-YL)-METHANOL
Properties
Flash Point: 103.302°C
Boiling Point: 247.198°C at 760 mmHg
Density:1.183
Refractive index:1.496
Specification:

The systematic name of 3-Methyl-4-isoxazolemethanol is (3-methyl-1,2-oxazol-4-yl)methanol. With the CAS registry number 100367-83-7, it is also named as 4-Isoxazolemethanol,3-methyl-. The product's molecular formula is C5H7NO2 and its molecular weight is 113.11. 

The other characteristics of 3-Methyl-4-isoxazolemethanol can be summarized as: (1)ACD/LogP: 0.51; (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): 11; (6)ACD/KOC (pH 7.4): 11; (7)H bond acceptors: 3; (8)H bond donors: 1; (9)Freely Rotating Bonds: 2; (10)Polar Surface Area: 46.26 Å2; (11)Index of Refraction: 1.496; (12)Molar Refractivity: 27.92 cm3; (13)Molar Volume: 95.543 cm3; (14)Polarizability: 11.068×10-24cm3; (15)Surface Tension: 44.369 dyne/cm; (16)Density: 1.184 g/cm3; (17)Flash Point: 103.302 °C; (18)Enthalpy of Vaporization: 51.18 kJ/mol; (19)Boiling Point: 247.198 °C at 760 mmHg; (20)Vapour Pressure: 0.014 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:OCc1conc1C
(2)InChI:InChI=1/C5H7NO2/c1-4-5(2-7)3-8-6-4/h3,7H,2H2,1H3
(3)InChIKey:IKGIRSAMZDRLHN-UHFFFAOYAU
(4)Std. InChI:InChI=1S/C5H7NO2/c1-4-5(2-7)3-8-6-4/h3,7H,2H2,1H3
(5)Std. InChIKey:IKGIRSAMZDRLHN-UHFFFAOYSA-N

Flash Point: 103.302°C
Safety Data
 

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