4-(2-NAPHTHYL)-1,3-DITHIOL-2-THIONE
- Iupac Name：4-naphthalen-2-yl-1,3-dithiole-2-thione
- CAS No.: 127198-67-8
- Molecular Weight：260.3976
- Modify Date.: 2022-10-31 14:35
1. Names and Identifiers
- 1.1 Name
- 4-(2-NAPHTHYL)-1,3-DITHIOL-2-THIONE
- 1.2 Synonyms
4-(2-NAPHTHYL)-1,3-DITHIOL-2-THIONE
- 1.3 CAS No.
- 127198-67-8
- 1.4 CID
- 26188784
- 1.5 Molecular Formula
- C13H8S3 (isomer)
- 1.6 Inchi
- InChI=1S/C13H8S3/c14-13-15-8-12(16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H
- 1.7 InChIkey
- HNIXPUBYMFMJTB-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C2C=C(C=CC2=C1)C3=CSC(=S)S3
- 1.9 Isomers Smiles
- C1=CC=C2C=C(C=CC2=C1)C3=CSC(=S)S3
2. Properties
- 2.1 Density
- 1.43
- 2.1 Boiling point
- 461.9 oC at 760 mmHg
- 2.1 Refractive index
- 1.822
- 2.1 Flash Point
- 233.2 oC
- 2.1 Precise Quality
- 259.97900
- 2.1 PSA
- 88.57000
- 2.1 logP
- 5.35930
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Hazard Class
- IRRITANT
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. Computational chemical data
- Molecular Weight: 260.3976g/mol
- Molecular Formula: C13H8S3
- Compound Is Canonicalized: True
- XLogP3-AA: 4.9
- Exact Mass: 259.97881378
- Monoisotopic Mass: 259.97881378
- Complexity: 321
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 82.7
- Heavy Atom Count: 16
- 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: AAADccBwAABgAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAADBUAAAGAQAAAAADACEWACwAMAAAAiEAiBCAAACAQAgABAIiAAAAIgIICKgERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==
6. Recommended Suppliers
-
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- Tel:803 788-9494 All other calls
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-
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- Tel:803 788-9494 800-733-0244
7. Realated Product Infomation
-
930-35-8
1,3-DITHIOLE-2-THIONE
-
534-25-8
3H-1,2-DITHIOLE-3-THIONE
-
59089-89-3
4,5-ETHYLENEDITHIO-1,3-DITHIOLE-2-THIONE
-
70800-59-8
4,5-METHYLENEDITHIO-1,3-DITHIOLE-2-THIONE
-
68494-08-6
4,5-BIS(BENZOYLTHIO)-1,3-DITHIOLE-2-THIONE
-
49638-64-4
4,5-BIS(METHYLTHIO)-1,3-DITHIOLE-2-THIONE
-
153275-67-3
4-(3,4-DIHYDROXYPHENYL)-1,3-DITHIOL-2-THIONE
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