1,3,5-tris[Hydroxymethyl]benzene

Inquiry

Molecular Formula:

C9H12O3

Molecular Weight:

168.190

CAS Number:

4464-18-0

Catalog Number:

4464-18-0

Product Information

Molecular Formula:

C9H12O3

Molecular Weight:

168.190

Description

1,3,5-Tris[Hydroxymethyl]benzene, also known as Tris(Phenol), is used primarily in the biomedical industry as a building block for drug synthesis. It's integral to the production of pharmaceuticals used to treat a variety of diseases, including cancers and neurological disorders.

Synonyms

1,3,5-Benzenetrimethanol; BENZENE-1,3,5-TRIYLTRIMETHANOL; [3,5-bis(hydroxymethyl)phenyl]methanol; 1,3,5-Tris(hydroxymethyl)benzene; 1,3,5-tris[Hydroxymethyl]benzene; Benzenetrimethanol; benzene-1,3,5-trimethanol; 1,3,5-tri(hydroxymethyl)benzene; DTXSID60372710; 1,3,5-tris(hydroxylmethyl)benzene; tert-Butyl3-hydroxy-2,2-dimethylpropylcarbamate

IUPAC Name

[3,5-bis(hydroxymethyl)phenyl]methanol

Canonical SMILES

C1=C(C=C(C=C1CO)CO)CO

InChI

InChI=1S/C9H12O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3,10-12H,4-6H2

InChI Key

SQAMZFDWYRVIMG-UHFFFAOYSA-N

Melting Point

78 °C

Purity

95%+

Appearance

White to Light yellow to Light orange powder to crystal

Computed Properties

XLogP3

-0.7

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

168.078644241 g/mol

Monoisotopic Mass

168.078644241 g/mol

Topological Polar Surface Area

60.7Å²

Heavy Atom Count

Formal Charge

Complexity

91.2

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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Concentration _(final)

Volume _(final)

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1,3,5-tris[Hydroxymethyl]benzene

Product Information

Computed Properties

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