2-(1H-1,2,4-Triazol-1-yl)benzoic acid

CAS
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CAS
138479-54-6
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Purity
98%
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Catalog Number

ACM138479546-2

Product Name

2-(1H-1,2,4-Triazol-1-yl)benzoic acid

Structure

CAS

138479-54-6

Category

Heterocyclic Organic Compound

Synonyms

2-(1H-1,2,4-Triazol-1-yl)benzenecarboxylic acid

IUPAC Name

2-(1,2,4-triazol-1-yl)benzoic acid

Molecular Weight

189.17

Molecular Formula

C9H7N3O2

Canonical SMILES

C1=CC=C(C(=C1)C(=O)O)N2C=NC=N2

InChI

InChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12/h1-6H,(H,13,14)

InChI Key

INJKHFHZWYNONQ-UHFFFAOYSA-N

Boiling Point

429.5 ºC at 760 mmHg

Flash Point

213.6 ºC

Density

1.39g/cm³

Complexity

222

CompoundIs Canonicalized

Yes

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

Defined Bond Stereocenter Count

Exact Mass

189.053826475g/mol

Formal Charge

H-Bond Acceptor

H-Bond Donor

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

Isotope Atom Count

Length

0.5-2 um

Monoisotopic Mass

189.053826475g/mol

Rotatable Bond Count

Topological Polar Surface Area

68Å²

Undefined Atom Stereocenter Count

Undefined Bond Stereocenter Count

XLogP3

1.2

MSDS

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COA

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Spec Sheet

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2-(1H-1,2,4-Triazol-1-yl)benzoic acid

Efficient catalyst