Basic information
- CAS
831-91-4- Standard SMILES
c1ccc(CSc2ccccc2)cc1- InChIKey
LKMCJXXOBRCATQ-UHFFFAOYSA-N- Molecular formula
- C13H12S
- Average molar mass
- 200.3 g/mol
- Monoisotopic mass
- 200.06597156
Names & identifiers
- Preferred name
- Benzyl phenyl sulfide
- IUPAC
- benzylsulfanylbenzene
- English name
- BENZYL PHENYL SULFIDE
- Molecular formula
- C13H12S
- Molecular weight
- 200.3
Names & synonyms
BENZYL PHENYL SULFIDE831-91-4Phenyl benzyl sulfideSulfide, benzyl phenylBenzyl phenyl sulphideBenzene, ((phenylmethyl)thio)-Benzene, [(phenylmethyl)thio]-JJY63Q9D8TEINECS 212-612-7NSC 56472NSC-56472SULPHIDE, BENZYL PHENYL
Show more names
Benzyl(phenyl)sulfanebenzylthiobenzeneBENZYL PHENYL SULFIDBenzyl phenyl sulfide,99%Phenyl(phenylthio)methane1,2-Diphenyl-1-thiaethane
DTXSID50232172((PHENYLMETHYL)THIO)BENZENE((PHENYLTHIO)METHYL)BENZENERefChem:566844Benzene, ((phenylmethyl)thio)Sulfide, benzyl phenyl (8CI)DTXCID50154663Benzene, ((phenylmethyl)thio) (9CI)
Database identifiers
- CAS
831-91-4- PubChem CID
- 13255
- DTXSID
DTXSID50232172- ChEMBL
CHEMBL4787056- UNII
- JJY63Q9D8T
- EC Number
- 212-612-7
- Nikkaji
- J151.151C
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 143
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesChemical structure
Physical DescriptionPale yellow to white solid with the odor of "stench"; Inslouble in water; [MSDSonline]
Physicochemical properties
- Melting point
- 40 · 40-44 °C(lit.)
- Boiling point
- 197 °C27 · 197 °C27 mm Hg(lit.)
- Density
- 1.1155 · 1.1155 (rough estimate)
- refractive index
- 1.617 · 1.6170 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- powder to crystal
- color
- White to Light yellow
- Water Solubility
- Insoluble in water.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Hazards SummaryIf skin contact, wash off thoroughly; [MSDSonline]
Safety data
- F
- 13
- wgk
- 3
- hs_code
- 2930 90 98
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesBenzyl phenyl sulfide is used in dyestuff intermediate, flavor & fragrance intermediate and organic intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers88 total
南京波普生物医药研发有限公司025-87138562 18951783565 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
15 records
Compound notes
Loading…