Methyl 7-bromo-1H-benzotriazole-5-carboxylate - CAS 1354758-03-4

Name: Methyl 7-bromo-1H-benzotriazole-5-carboxylate
Brand: BOC Sciences
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Catalog:	BB059817
Product Name:	Methyl 7-bromo-1H-benzotriazole-5-carboxylate
CAS:	1354758-03-4
Synonyms:	Methyl 7-bromo-1H-benzotriazole-5-carboxylate; methyl 7-bromo-2H-benzotriazole-5-carboxylate; methyl 4-bromo-1H-benzo[d][1,2,3]triazole-6-carboxylate; METHYL 7-BROMO-1H-1,2,3-BENZOTRIAZOLE-5-CARBOXYLATE

Technical Data

Computed Properties

IUPAC Name:	methyl 7-bromo-2H-benzotriazole-5-carboxylate
Description:	Methyl 7-bromo-1H-benzotriazole-5-carboxylate
Molecular Weight:	256.05
Molecular Formula:	C8H6BrN3O2
Canonical SMILES:	COC(=O)C1=CC2=NNN=C2C(=C1)Br
InChI:	InChI=1S/C8H6BrN3O2/c1-14-8(13)4-2-5(9)7-6(3-4)10-12-11-7/h2-3H,1H3,(H,10,11,12)
InChI Key:	OZWKQWWQLBRWJU-UHFFFAOYSA-N

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Related Functional Groups

Other Building Blocks

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Complexity:	239
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	254.96434
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	254.96434
Rotatable Bond Count:	2
Topological Polar Surface Area:	67.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6