CAS 18991-39-4

Chemistry, 1 End Use API, 35 Related Intermediates

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Also known as: 18991-39-4, (4-methylphenyl)methyl thiocyanate, 1-methyl-4-(thiocyanatomethyl)benzene, 4-methyl thio benzyl cyanide, Thiocyanic acid, p-methylbenzyl ester, {[(4-methylphenyl)methyl]sulfanyl}carbonitrile

Molecular Formula

C₉H₉NS

Molecular Weight

163.24 g/mol

InChI Key

DFKZGPBKYUQGAY-UHFFFAOYSA-N

1 2D Structure

CAS 18991-39-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-methylphenyl)methyl thiocyanate

2.1.2 InChI

InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-11-7-10/h2-5H,6H2,1H3

2.1.3 InChI Key

DFKZGPBKYUQGAY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)CSC#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 18991-39-4

2. (4-methylphenyl)methyl Thiocyanate

3. 1-methyl-4-(thiocyanatomethyl)benzene

4. 4-methyl Thio Benzyl Cyanide

5. Thiocyanic Acid, P-methylbenzyl Ester

6. {[(4-methylphenyl)methyl]sulfanyl}carbonitrile

7. P-methylbenzyl Thiocyanate

8. P-xylylsulfocyanat

9. Schembl7939411

10. Dtxsid60172419

11. Zinc6070877

12. Methyl4,4-biphenyl-r-alanate

13. Akos006291308

14. Cs-0036549

15. Ft-0682178

16. Thiocyanic Acid (4-methylphenyl)methyl Ester

17. A815625

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₉H₉NS
Molecular Weight	163.24 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	163.04557046 g/mol
Monoisotopic Mass	163.04557046 g/mol
Topological Polar Surface Area	49.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	150
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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4-Methyl Thio Benzyl Cyanide

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CAS Number

18991-39-4

End Use API

Etoricoxib

About the Company

Sanika Chemicals Pvt. Ltd. is the fast growing company establishing a strong presence in the Domestic as ...

Sanika Chemicals Pvt. Ltd. is the fast growing company establishing a strong presence in the Domestic as well Global market as a reliable partner. We are very much concern with the Quality of our Product, Services, Employee as well the social belonging. Our main strength is our People, who are highly motivated and reflect a perfect blend of Zeal and Commitment. We are committed to satisfy the needs of the customer and Proactive with the solutions of extended needs of the Customer. We are in the serve of Nation over a Decade and renowned by receiving an Award of Udyog Patra in year 2005.

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