isothiocyanic acid structure

isothiocyanic acid

CAS：3129-90-6
MW:59.086
MF：CHNS

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Names and ldentifier
Use and Manufacturing
Safety and Handling
Msds
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: isothiocyanic acid

1.2 Synonyms: Hydrogen isothiocyanate; isorhodanic acid; isosulfocyanic acid; Isothiocyanic acid (6CI,7CI,8CI,9CI); Isothiocyanic acid [forbidden];

1.3 CAS No.: 3129-90-6

1.4 CID: 62481

1.5 Molecular Formula: CHNS

1.6 Inchi: InChI=1S/CHNS/c2-1-3/h2H

1.7 InChkey: GRHBQAYDJPGGLF-UHFFFAOYSA-N

1.8 Canonical Smiles: C(=N)=S

1.9 Isomers Smiles: C(=N)=S

2. Use and Manufacturing

2.1 Description: Isothiocyanic acid is a hydracid and a one-carbon compound. It is a conjugate acid of a thiocyanate. It is a tautomer of a thiocyanic acid.

3. Safety and Handling

3.1 Safety: An unstable substance forbidden for transport. When heated to decomposition Isothiocyanic acid (CAS NO.3129-90-6) emits toxic vapors of SO_x and CN⁻.

3.2 Specification: Isothiocyanic acid , its cas register number is 3129-90-6. It also can be called Hydrogen isothiocyanate ; and Isothiocyansaeure .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

5. Synthesis Route

3129-90-6Total: 8 Synthesis Route

302-04-5

302-04-5 1 Suppliers

76-05-1

76-05-1 116 Suppliers

3129-90-6

3129-90-6

7664-38-2

7664-38-2 1088 Suppliers

333-20-0

333-20-0 210 Suppliers

3129-90-6

3129-90-6

6. Precursor and Product

precursor:

17356-08-0

17356-08-0

116509-19-4

116509-19-4

506-68-3

506-68-3

333-20-0

333-20-0

76-05-1

76-05-1

7664-38-2

7664-38-2

302-04-5

302-04-5

1701-93-5

1701-93-5

product:

79-19-6

79-19-6

6846-35-1

6846-35-1

17452-14-1

17452-14-1

3017-60-5

3017-60-5

60-56-0

60-56-0

23671-38-7

23671-38-7

62-56-6

62-56-6

13689-92-4

13689-92-4

17452-09-4

17452-09-4

7. Computed Properties

Molecular Weight：59.086g/mol
Molecular Formula：CHNS
Compound Is Canonicalized：False
Exact Mass：1.6
XLogP3-AA：58.98297021
Monoisotopic Mass：58.98297021
Complexity：27.8
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：55.9
Heavy Atom Count：：3
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcQACAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAQQAAAAAAAAAAAAAABAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8.Other Information

Mesh Entry Terms: isothiocyanate

9. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles

2. Use and Manufacturing

2.1 Description

3. Safety and Handling

3.1 Safety
3.2 Specification

5. Synthesis Route

6. Precursor and Product

7. Computational chemical data

8. Other Information

9. Realated Product Infomation

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