CAS 216959-91-0 4-(Pyrimidin-5-yl)benzoic acid

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4-(Pyrimidin-5-yl)benzoic acid

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Catalog Number

ACM216959910-2

CAS Number

216959-91-0

Product Name

4-(Pyrimidin-5-yl)benzoic acid

Structure

Category

Carboxylic acid nitrogen-containing mixed MOF ligand-binary mixed ligand

Synonyms

HPBA

IUPAC Name

4-pyrimidin-5-ylbenzoic acid

Molecular Weight

200.19

Molecular Formula

C11H8N2O2

Canonical SMILES

C1=CC(=CC=C1C2=CN=CN=C2)C(=O)O

InChI

InChI=1S/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)

InChI Key

CCBKADQVSXLSDN-UHFFFAOYSA-N

Boiling Point

419.5 ºC at 760 mmHg

Melting Point

316-317 ºC

Flash Point

207.5 ºC

Purity

95%

Density

1.302 g/cm³

Complexity

219

Compound Is Canonicalized

Yes

Covalently-Bonded Unit Count

Defined Atom Stereocenter Count

Defined Bond Stereocenter Count

Exact Mass

200.058577502g/mol

Formal Charge

Hazard Statements

Xn: Harmful;

Heavy Atom Count

Hydrogen Bond Acceptor Count

Hydrogen Bond Donor Count

Isotope Atom Count

Monoisotopic Mass

200.058577502g/mol

Rotatable Bond Count

Safety Description

S22-S26-S36/37/39

Topological Polar Surface Area

63.1Å²

Undefined Atom Stereocenter Count

Undefined Bond Stereocenter Count

XLogP3

1.4

MSDS

Download MSDS

COA

Download COA

Spec Sheet

Download Spec Sheet

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