Benzene,1,2-dichloro-3-isothiocyanato-

CAS

6590-97-2

Catalog Number

ACM6590972

Category

Other Products

Molecular Weight

204.0764

Molecular Formula

C₇H₃Cl₂NS

MSDS COA Spec Sheet

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Specification

Synonyms

476005_ALDRICH, 2,3-Dichlorophenyl isothiocyanate, ZINC00164795, BBR-050288, CID2796281, 6590-97-2

IUPAC Name

1,2-dichloro-3-isothiocyanatobenzene

Canonical SMILES

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

InChI Key

RQZIODPVCCTBAQ-UHFFFAOYSA-N

Boiling Point

311.3ºC at 760 mmHg

Flash Point

142.1ºC

Density

1.434

Exact Mass

202.93600

Hazard Statements

C: Corrosive;

H-Bond Acceptor

H-Bond Donor

Packing Group

III

Safety Description

S26-S36/37/39-S45

WGK Germany

Downstream Synthesis Route 1

6590-97-2
538372-37-1

861259-01-0

Reference: [1]Patent: WO2005/70906,2005,A1 .Location in patent: Page/Page column 25

Downstream Synthesis Route 2

921222-14-2
6590-97-2

921222-15-3

Reference: [1]Patent: WO2007/9774,2007,A1 .Location in patent: Page/Page column 26

Downstream Synthesis Route 3

6590-97-2
51940-44-4

1206482-79-2

Reference: [1]Location in patent: experimental part
Hoeglund, Adrienne B.; Bostic, Heidi E.; Howard, Angela L.; Wanjala, Irene W.; Best, Michael D.; Baker, Daniel L.; Parrill, Abby L.
[Journal of Medicinal Chemistry, 2010, vol. 53, # 3, p. 1056 - 1066]
[2]Current Patent Assignee: TENNESSEE BOARD OF REGENTS - US2012/100592, 2012, A1

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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