Encyclopedia

Benzene, (butylthio)-

CAS：1126-80-3
MW:166.282
MF：C10H14S

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Names and ldentifier
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Benzene, (butylthio)-

1.2 Synonyms: (1-Thiapenyl)benzene; (Butylsulfanyl)benzene; (n-Butylthio)benzene; 1-(Phenylthio)butane; Benzene,(butylthio); Butyl (phenyl) sulfide; Butyl phenyl sulfide; butyl phenyl thioether; butyl phernyl sulfide; butylsulfanylbenzene; Butylthiobenzene; n-butyl phenyl sulfide; n-butyl(phenyl)sulfane; Phenyl butyl sulfide; phenyl n-butyl sulfide; Sulfide,butyl phenyl;

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1.3 CAS No.: 1126-80-3

1.4 CID: 136905

1.5 EINECS: 601-196-6

1.6 Molecular Formula: C10H14S

1.7 Inchi: InChI=1S/C10H14S/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

1.8 InChkey: JETFNRIIPBNRAT-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCSC1=CC=CC=C1

1.10 Isomers Smiles: CCCCSC1=CC=CC=C1

2. 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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3. Synthesis Route

1126-80-3Total: 101 Synthesis Route

629-35-6 3 Suppliers

1126-80-3

882-33-7 99 Suppliers

1126-80-3

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4. Precursor and Product

precursor:

591-50-4

109-72-8

629-35-6

882-33-7

931-59-9

702-04-5

108-86-1

640-60-8

product:

100256-29-9

72653-47-5

121392-35-6

89363-81-5

142920-96-5

486-17-9

600733-92-4

16823-62-4

13153-10-1

5. Computed Properties

Molecular Weight：166.282g/mol
Molecular Formula：C₁₀H₁₄S
Compound Is Canonicalized：True
XLogP3-AA：166.08162162
Monoisotopic Mass：166.08162162
Complexity：84.9
Rotatable Bond Count：4
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：25.3
Heavy Atom Count：：11
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：AAADccBwAABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAQAAAAACACEUACyAYAAAAiAACBCAAACAAAgCBAIiBgAAIgIICKgERCAIAAggAAoiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 EINECS(EC#)
1.5 Molecular Formula
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles

2. Msds

3. Synthesis Route

4. Precursor and Product

5. Computational chemical data

6. Realated Product Infomation

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