Skip to the beginning of the images gallery

3-(tert-Butyl)-4-hydroxybenzonitrile - 98%, high purity , CAS No.4910-04-7

COA

Grade & Purity:

≥98%

Cas Number: 4910-04-7
Molecular Weight: 175.23
PubChem CID: 18454723

In stock

Item Number

T193561

Grouped product items
SKU	Size	Availability	Price	Qty
T193561-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$308.90
T193561-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$738.90

Basic Description

Synonyms	3-(tert-Butyl)-4-hydroxybenzonitrile \| 4910-04-7 \| 3-TERT-BUTYL-4-HYDROXYBENZONITRILE \| MFCD16999179 \| Benzonitrile, 3-(1,1-dimethylethyl)-4-hydroxy- \| SCHEMBL5368308 \| DTXSID80594013 \| WOQNZPYFQSOAJS-UHFFFAOYSA-N \| AKOS015999936 \| MB25599 \| AM806587 \| DS-17948 \| SY045098 \| CS-016
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylpropanes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Benzonitriles 1-hydroxy-2-unsubstituted benzenoids Nitriles Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Benzonitrile - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	3-tert-butyl-4-hydroxybenzonitrile
INCHI	InChI=1S/C11H13NO/c1-11(2,3)9-6-8(7-12)4-5-10(9)13/h4-6,13H,1-3H3
InChIKey	WOQNZPYFQSOAJS-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=C(C=CC(=C1)C#N)O
Isomeric SMILES	CC(C)(C)C1=C(C=CC(=C1)C#N)O
PubChem CID	18454723
Molecular Weight	175.23

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	175.230 g/mol
XLogP3	2.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	175.1 Da
Monoisotopic Mass	175.1 Da
Topological Polar Surface Area	44.000 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	220.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

Concentration

Volume

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

Volume 1 (V1)

Concentration 2 (C2)

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

Mass (in vial)

Desired Reconstitution Concentration