3D Mol Similar

isothiocyanic acid

: Iupac Name：isothiocyanic acid; CAS No.: 3129-90-6; Molecular Weight：59.086; Modify Date.: 2022-11-29 11:07; Introduction:
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.
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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 (isomer)

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

1.7 InChIkey: GRHBQAYDJPGGLF-UHFFFAOYSA-N

1.8 Canonical Smiles: C(=N)=S

1.9 Isomers Smiles: C(=N)=S

2. Properties

2.1 Density: 1.12

2.1 Boiling point: °Cat760mmHg

2.1 Refractive index: 1.533

2.1 Flash Point: °C

2.1 PSA: 55.94000

2.1 logP: 0.61 (Predicted)

3. Safety and Handling

3.1 Safety Statements: An unstable substance forbidden for transport. When heated to decomposition it emits toxic vapors of SOx and CN−.

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

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5. Synthesis Route

3129-90-6Total: 8 Synthesis Route

302-04-5 1 Suppliers

76-05-1 116 Suppliers

3129-90-6

Literatures:
Gillard, R. D.; Garif, Nordin; Pedrosa De Jesus, Julio Polyhedron, 1989 , vol. 8, p. 775 - 792
Yield: null

7664-38-2 1088 Suppliers

333-20-0 210 Suppliers

3129-90-6

Literatures:
Wierzejewska, Maria; Wieczorek, Robert Chemical Physics, 2003 , vol. 287, # 1-2 p. 169 - 181
Yield: null

506-68-3 59 Suppliers

17356-08-0

420-04-2 192 Suppliers

3129-90-6

Literatures:
Dixon; Taylor Journal of the Chemical Society, 1913 , vol. 103, p. 974 - 974 Full Text View citing articles Show Details Gmelin Handbook: C: MVol.D3, 6.2.5.6.7.12, page 239 - 239
Yield: null

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6. Precursor and Product

precursor:

17356-08-0

116509-19-4

506-68-3

333-20-0

76-05-1

7664-38-2

302-04-5

1701-93-5

product :

79-19-6

6846-35-1

17452-14-1

3017-60-5

60-56-0

23671-38-7

62-56-6

13689-92-4

17452-09-4

7. Other Information

7.0 Mesh Entry Terms: isothiocyanate

8. Computational chemical data

Molecular Weight: 59.086g/mol
Molecular Formula: CHNS
Compound Is Canonicalized: False
XLogP3-AA: 1.6
Exact Mass: 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==

10. Realated Product Infomation

16182-04-0 ETHOXYCARBONYL ISOTHIOCYANATE

2253-73-8 Isopropyl isothiocyanate

532-55-8 Benzoyl isothiocyanate

622-78-6 BENZYL ISOTHIOCYANATE

542-85-8 Ethyl isothiocyanate

2257-09-2 Phenethyl isothiocyanate

8007-40-7 Allyl isothiocyanate

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