S-Allylthiobenzene
Basic information
- CAS
5296-64-0- Standard SMILES
C=CCSc1ccccc1- InChIKey
QGNRLAFFKKBSIM-UHFFFAOYSA-N- Molecular formula
- C9H10S
- Average molar mass
- 150.24 g/mol
- Monoisotopic mass
- 150.05032149
Names & identifiers
- Preferred name
- S-Allylthiobenzene
- IUPAC
- prop-2-enylsulfanylbenzene
- English name
- ALLYL PHENYL SULFIDE
- Molecular formula
- C9H10S
- Molecular weight
- 150.24
Names & synonyms
5296-64-0(Allylthio)benzene(prop-2-en-1-ylsulfanyl)benzene(2-PROPEN-1-YLTHIO)BENZENEPZD2SYT8MG(2-PROPENYLTHIO)BENZENES-ALLYLTHIOBENZENEEINECS 226-142-5DTXSID702010023-(PHENYLTHIO)-1-PROPENEBENZENE, (2-PROPEN-1-YLTHIO)-RefChem:884200
Show more names
3-(Phenylthio)propeneALLYL PHENYL SULPHIDESulfide, allyl phenylAllyl phenyl thioetherPhenyl allyl thioether(Allylsulfanyl)benzene
DTXCID30123493Allyl phenyl sulfideAllylsulfanylbenzeneAllyl(phenyl)sulfaneprop-2-enylsulfanylbenzenePhenyl allyl sulfideBenzene, (2-propenylthio)-Allylphenyl sulfide
Database identifiers
- CAS
5296-64-0- PubChem CID
- 79180
- DTXSID
DTXSID70201002- UNII
- PZD2SYT8MG
- EC Number
- 226-142-5
- Nikkaji
- J297.984E
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 92.9
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
LogP3.51
Physicochemical properties
- Melting point
- -48 · -48--46.5 °C
- Boiling point
- 223 · 223-225 °C(lit.)
- Density
- 1.024 g/mL · 1.024 g/mL at 20 °C(lit.)
- refractive index
- 20 · n20/D 1.572
- Flash point
- 98 °C · >98°C
- storage temp.
- -20 °C, · -20°C, stored under nitrogen
- solubility
- insol water; sol most organic solvents
- form
- clear liquid
- color
- Colorless to Almost colorless
- Sensitive
- Air Sensitive
- BRN
- 1856940 · 1856940
- InChI
- 1S/C9H10S/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (10.9%)
Safety data
- F
- 13
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- rtecs
- WR2400000
- ridadr
- UN 2810 6.1/PG 2
- hs_code
- 2930.90.2900
- risk_code
- 20/21
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 23-36/37/39
- hazard_class
- 6.1(b)
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- III
- Hazard statements
- H302-H312-H332-H312+H332-H302+H312+H332
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
2 records
Compound notes
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