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Structure

2-(4-Bromo-phenyl)-benzooxazole

CAS
3164-13-4
Catalog Number
ACM3164134
Category
Other Products
Molecular Weight
274.1163
Molecular Formula
C13H8BrNO

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Specification

IUPAC Name
2-(4-bromophenyl)-1,3-benzoxazole
Canonical SMILES
C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C13H8BrNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChI Key
RBVHJNZMSBQFDK-UHFFFAOYSA-N
Complexity
240
Covalently-Bonded Unit Count
1
Exact Mass
272.97893g/mol
Formal Charge
0
H-Bond Acceptor
2
H-Bond Donor
0
Heavy Atom Count
16
MDL Number
MFCD00168898
Monoisotopic Mass
272.97893g/mol
Rotatable Bond Count
1
Size
1g,5g,25g
XLogP3
4.1

Upstream Synthesis Route 1

  • 1122-91-4
  • 95-55-6
  • 3164-13-4

Reference: [1]Journal of Heterocyclic Chemistry,2020

Upstream Synthesis Route 2

  • 698-67-9
  • 95-55-6
  • 3164-13-4

Reference: [1]Justus Liebigs Annalen der Chemie,1919,vol. 419,p. 65

Downstream Synthesis Route 1

  • 3164-13-4
  • 73183-34-3
  • 439090-73-0

Reference: [1] Patent: US2018/40829, 2018, A1, . Location in patent: Paragraph 0167; 0168; 0169

Downstream Synthesis Route 2

  • 3164-13-4
  • 73183-34-3
  • 357437-74-2
  • 439090-73-0

Reference: [1] Patent: US2011/62386, 2011, A1,

Downstream Synthesis Route 3

  • 3164-13-4
  • 833-50-1

Reference: [1]Journal of Organic Chemistry,1986,vol. 51,p. 672 - 677

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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