CAS 39891-09-3|2-(6-Chloro-3-pyridinyl)acetonitrile|2-(6-chloropyridin-3-yl)acetonitrile|2-(6-chloropyridin-3-yl)acetonitrile|6-Chloro-3-(cyanomethyl)pyridine|(6-Chloropyridin-3-yl)acetonitrile|2-(6...

General Information

Structure

Molecular Formula

C₇H₅ClN₂

Molecular Mass

152.581

Exact Mass

152.01412585

Charge

InChI

InChI=1S/C7H5ClN2/c8-7-2-1-6(3-4-9)5-10-7/h1-2,5H,3H2

InChIKey

BLGUCBUETMYJTB-UHFFFAOYSA-N

Canonic Smiles

N#CCc1ccc(nc1)Cl

Isomeric Smiles

c1c(ncc(c1)CC#N)Cl

Calculated Properties

JChem

Acid pKa

12.713579

H Acceptors

H Donor

LogD (pH = 5.5)

1.2754835

LogD (pH = 7.4)

1.2754902

Log P

1.2754924

Molar Refractivity

40.0541

Polarizability

14.898857

Polar Surface Area

36.68

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-(6-chloropyridin-3-yl)acetonitrile

Synonyms

2-(6-Chloro-3-pyridinyl)acetonitrile(6-Chloropyridin-3-yl)acetonitrile6-Chloro-3-(cyanomethyl)pyridine2-(6-chloropyridin-3-yl)acetonitrile2-Chloropyridine-5-acetonitrile6-Chloro-3-pyridylacetonitrile2-Chloro-5-(cyanomethyl)pyridine2-Chloro-5-pyridineacetonitrile2-Chloropyridine-5-acetonitrile

IUPAC Traditional name

2-(6-chloropyridin-3-yl)acetonitrile

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID