CAS No.224441-73-0,Oxazole,2-(chloromethyl)-5-(1,1-dimethylethyl)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	224441-73-0
Name:	Oxazole,2-(chloromethyl)-5-(1,1-dimethylethyl)-
Article Data:	13

Formula:	C₈H₁₂ClNO
Molecular Weight:	173.642
Synonyms:	5-tert-Butyl-2-chloromethyloxazole;
Density:	1.086 g/cm³
Boiling Point:	204.772 °C at 760 mmHg
Flash Point:	77.644 °C
PSA:	26.03000
LogP:	2.71090

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Specification

The IUPAC name of 5-tert-Butyl-2-(chloromethyl)oxazole is 5-tert-Butyl-2-(chloromethyl)-1,3-oxazole. With the CAS registry number 224441-73-0, it is also named as Oxazole,2-(chloromethyl)-5-(1,1-dimethylethyl)-. The product's molecular formula is C₈H₁₂ClNO and its molecular weight is 173.64.

The other characteristics of 5-tert-Butyl-2-(chloromethyl)oxazole can be summarized as: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 22; (6)ACD/BCF (pH 7.4): 22; (7)ACD/KOC (pH 5.5): 323; (8)ACD/KOC (pH 7.4): 323; (9)H bond acceptors: 2; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.03 Å²; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 44.797 cm³; (15)Molar Volume: 159.834 cm³; (16)Polarizability: 17.759×10^-24cm³; (17)Surface Tension: 31.511 dyne/cm; (18)Density: 1.086 g/cm³; (19)Flash Point: 77.644 °C; (20)Enthalpy of Vaporization: 42.3 kJ/mol; (21)Boiling Point: 204.772 °C at 760 mmHg; (22)Vapour Pressure: 0.37 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CC(C)(C)c1cnc(o1)CCl
(2)InChI:InChI=1/C8H12ClNO/c1-8(2,3)6-5-10-7(4-9)11-6/h5H,4H2,1-3H3
(3)InChIKey:LUGZUJZYTRPEDY-UHFFFAOYAR
(4)Std. InChI:InChI=1S/C8H12ClNO/c1-8(2,3)6-5-10-7(4-9)11-6/h5H,4H2,1-3H3
(5)Std. InChIKey:LUGZUJZYTRPEDY-UHFFFAOYSA-N