CAS 13093-65-7 | Benzeneacetonitrile, α,4-dihydroxy- | CAS Number 13093-65-7

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13093-65-7 | Benzeneacetonitrile, α,4-dihydroxy-

CAS No: 13093-65-7 Catalog No: AG000V4F MDL No:MFCD00056685

Product Description

Catalog Number:

AG000V4F

Chemical Name:

Benzeneacetonitrile, α,4-dihydroxy-

CAS Number:

13093-65-7

Molecular Formula:

C8H7NO2

Molecular Weight:

149.1467

MDL Number:

MFCD00056685

IUPAC Name:

2-hydroxy-2-(4-hydroxyphenyl)acetonitrile

InChI:

InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H

InChI Key:

HOOOPXDSCKBLFG-UHFFFAOYSA-N

SMILES:

OC(c1ccc(cc1)O)C#N

Properties

Complexity:

164

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

149.048g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

149.149g/mol

Monoisotopic Mass:

149.048g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

64.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.7

Literature

Title	Journal
Determination of catalytic key amino acids and UDP sugar donor specificity of the cyanohydrin glycosyltransferase UGT85B1 from Sorghum bicolor. Molecular modeling substantiated by site-specific mutagenesis and biochemical analyses.	Plant physiology 20051001
Development of (R)-4-hydroxymandelonitrile synthesis in an aqueous-organic biphasic stirred tank batch reactor.	Biotechnology and bioengineering 20020720
Structure determinants of substrate specificity of hydroxynitrile lyase from Manihot esculenta.	Protein science : a publication of the Protein Society 20020101
Biosynthesis of cyanogenic glucosides: in vitro analysis of the glucosylation step.	Archives of biochemistry and biophysics 19840215