Aptra Synthesis

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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Aptra Synthesis produces APIs, Pellets (Semi-finished Formulations), and Intermediates.

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India

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Digital Content

4- Methyl sulphonyl phenyl acetic acid

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CAS Number

90536-66-6

End Use API

Etoricoxib

About the Company

Aptra Synthesis Private Limited, is a reliable and vertically integrated manufacturer of APIs and interme...

Aptra Synthesis Private Limited, is a reliable and vertically integrated manufacturer of APIs and intermediates, boasting state-of-the-art manufacturing facilities that adhere to GMP standards. We take great pride in producing top-notch intermediates through our fully backward-integrated process. Aptra Synthesis Private Limited (ASPL) stands as one of the rapidly emerging manufacturers of Active Pharmaceutical Ingredients (APIs), Pellets (Semi-finished Formulations), and Intermediates.