3-(Bromomethyl)-1,2-benzisoxazole

• CAS: 37924-85-9
• Catalog Number: ACM37924859
• Category: Bromine Series
• Molecular Weight: 212.04
• Molecular Formula: C8H6BrNO
• Synonyms: BMBI;3-(BROMOMETHYL)-1,2-BENZISOXAZOLE;3-BROMOMETHYL-1,2-BENZISOXAZOLE(ZONISAMIDE INTERMEDIATE);3-Bromoethylbenzo[o]isoxazole;3-(bromomethyl)benzo[d]isoxazole;1,2-Benzisoxazole, 3-(bromomethyl)-
• IUPAC Name: 3-(bromomethyl)-1,2-benzoxazole
• Canonical SMILES: C1=CC=C2C(=C1)C(=NO2)CBr
• InChI Key: MAIKTETULSZRED-UHFFFAOYSA-N
• Boiling Point: 302.5ºC at 760 mmHg
• Melting Point: 64-65ºC
• Flash Point: 136.8ºC
• Density: 1.642g/cm³
• Appearance: Colourless Crystalline Solid
• EC Number: 609-489-0
• Exact Mass: 210.96300
• H-Bond Acceptor: 2
• H-Bond Donor: 0

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C8H6BrNO.

What is the molecular weight of the compound?

The molecular weight of the compound is 212.04 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 3-(bromomethyl)-1,2-benzoxazole.

What is the CAS number of the compound?

The CAS number of the compound is 37924-85-9.

How many hydrogen bond donor count does the compound have?

The compound has 0 hydrogen bond donor count.

How many hydrogen bond acceptor count does the compound have?

The compound has 2 hydrogen bond acceptor count.

How many rotatable bond count does the compound have?

The compound has 1 rotatable bond count.

What is the exact mass of the compound?

The exact mass of the compound is 210.96328 g/mol.

What is the topological polar surface area of the compound?

The topological polar surface area of the compound is 26Ų.

How many heavy atom count does the compound have?

The compound has 11 heavy atom count.

Synthetic Use

Upstream Synthesis Route 1

• 4825-75-6

• 37924-85-9

Reference: [1] Journal of Medicinal Chemistry, 1997, vol. 40, # 17, p. 2706 - 2725
[2] Patent: WO2014/66795, 2014, A1, . Location in patent: Paragraph 0175

Upstream Synthesis Route 2

• 37924-67-7

• 37924-85-9

Reference: [1] Patent: US2005/267074, 2005, A1, . Location in patent: Page/Page column 26; 45

Upstream Synthesis Route 3

• 2491-36-3

• 37924-85-9

Reference: [1] Zeitschrift fuer Naturforschung, B: Chemical Sciences, 1990, vol. 45, # 7, p. 1067 - 1071