CAS No.37924-85-9,3-(BROMOMETHYL)-1,2-BENZISOXAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	37924-85-9
Name:	3-(BROMOMETHYL)-1,2-BENZISOXAZOLE
Article Data:	10

Formula:	C₈H₆BrNO
Molecular Weight:	212.046
Synonyms:	3-(Bromomethyl)-1,2-benzisoxazole;3-Bromomethylbenzisoxazole;3-Bromomethylbenzo[d]isoxazole;
Density:	1.642 g/cm³
Melting Point:	64-65 °C
Boiling Point:	302.5 °C at 760 mmHg
Flash Point:	136.8 °C
Appearance:	colourless crystalline solid
Hazard Symbols:	Xn
Risk Codes:	22-36
Safety:	26
PSA:	26.03000
LogP:	2.72270

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Specification

The systematic name of 3-Bromomethyl-1,2-benzisoxazole is 3-(bromomethyl)-1,2-benzisoxazole. With the CAS registry number 37924-85-9, it is also named as 3-Bromomethyl-benzo[d]isoxazole. The product's categories are Aromatics Compounds; Aromatics. It is colourless crystalline solid. In addition, its molecular formula is C₈H₆BrNO and its molecular weight is 212.04.

The other characteristics of 3-Bromomethyl-1,2-benzisoxazole can be summarized as: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 26.03 Å²; (7)Index of Refraction: 1.651; (8)Molar Refractivity: 47.13 cm³; (9)Molar Volume: 129 cm³; (10)Polarizability: 18.68×10^-24cm³; (11)Surface Tension: 52.9 dyne/cm; (12)Density: 1.642 g/cm³; (13)Flash Point: 136.8 °C; (14)Melting Point: 64-65 °C; (15)Enthalpy of Vaporization: 52.11 kJ/mol; (16)Boiling Point: 302.5 °C at 760 mmHg; (17)Vapour Pressure: 0.00176 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: BrCc2noc1ccccc12
(2)InChI: InChI=1/C8H6BrNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2
(3)InChIKey: MAIKTETULSZRED-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H6BrNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2
(5)Std. InChIKey: MAIKTETULSZRED-UHFFFAOYSA-N