CAS 1871-96-1 | Sebaconitrile | CAS Number 1871-96-1

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1871-96-1 | Sebaconitrile

CAS No: 1871-96-1 Catalog No: AG003U82 MDL No:MFCD00019900

Product Description

Catalog Number:

AG003U82

Chemical Name:

Sebaconitrile

CAS Number:

1871-96-1

Molecular Formula:

C10H16N2

Molecular Weight:

164.2474

MDL Number:

MFCD00019900

IUPAC Name:

decanedinitrile

InChI:

InChI=1S/C10H16N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-8H2

InChI Key:

DFJYZCUIKPGCSG-UHFFFAOYSA-N

SMILES:

N#CCCCCCCCCC#N

EC Number:

217-494-0

UNII:

6S84VV9MLG

NSC Number:

39461

Properties

Complexity:

157

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

164.131g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

164.252g/mol

Monoisotopic Mass:

164.131g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

47.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.8

Literature

Title	Journal
An amino acid at position 142 in nitrilase from Rhodococcus rhodochrous ATCC 33278 determines the substrate specificity for aliphatic and aromatic nitriles.	The Biochemical journal 20081101
temperature-dependent orientational dynamics of 1,n-dicyano n-alkanes.	The journal of physical chemistry. B 20080313