3-Cyanophenyl isothiocyanate

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Catalog Number

ACM3125788

Product Name

Structure

CAS

3125-78-8

Category

Heterocyclic Organic Compound

IUPAC Name

3-isothiocyanatobenzonitrile

Molecular Weight

160.2g/mol

Molecular Formula

C8H4N2S

Canonical SMILES

C1=CC(=CC(=C1)N=C=S)C#N

InChI

InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H

InChI Key

UXCYPHCFQAFVFH-UHFFFAOYSA-N

Complexity

222

Covalently-Bonded Unit Count

Exact Mass

160.009519g/mol

Formal Charge

H-Bond Acceptor

H-Bond Donor

Heavy Atom Count

LogP

3.13 (LogP)

Monoisotopic Mass

160.009519g/mol

Rotatable Bond Count

XLogP3

3.1

MSDS

COA

Spec Sheet

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