CAS 5651-88-7 Phenyl propargyl sulfide (HCID 4131667)

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Basic information

CAS: 5651-88-7
Standard SMILES: C#CCSc1ccccc1
InChIKey: HXKVNRKJSSHQQY-UHFFFAOYSA-N
Molecular formula: C9H8S
Average molar mass: 148.23 g/mol
Monoisotopic mass: 148.03467126

Names & identifiers

Preferred name: Phenyl propargyl sulfide
IUPAC: prop-2-ynylsulfanylbenzene
English name: Phenyl propargyl sulfide
Molecular formula: C9H8S
Molecular weight: 148.22

Names & synonyms

Phenyl propargyl sulfide5651-88-7DTXSID60399689RefChem:861630DTXCID90350546628-351-0Phenylpropargylsulfideprop-2-ynylsulfanylbenzenePhenyl2-propynylsulfide(prop-2-yn-1-ylsulfanyl)benzenephenyl(prop-2-ynyl)sulfanePhenyl propargyl sulfide, 97%

Show more names

PHENYL PROPARGYL SULPhenyl propargyl sulfiPHENYL PROPARGYL SULPHIDEBenzene,(2-propyn-1-ylthio)-Phenyl propargyl sulfide 97%

A8098Phenyl(prop-2-yn-1-yl)sulfanebis(3-phenylprop-2-ynyl)sulfaneMFCD000260512-(Phenylthio)-1-propyneprop-2-ynylthiobenzenePhenyl proparyl sulfide3-phenylthio-1-propyne

Database identifiers

CAS: 5651-88-7
PubChem CID: 4131667
DTXSID: DTXSID60399689
EC Number: 628-351-0
Nikkaji: J498.274F

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 125

Physicochemical properties

Boiling point: 74 °C/0.4 · 74 °C/0.4 mmHg (lit.)
Density: 1.077 g/mL · 1.077 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.593(lit.)
Flash point: 208 °F · 208 °F
storage temp.: 2 · 2-8°C, stored under nitrogen
Appearance: Light yellow to yellow Liquid
InChI: 1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKey: HXKVNRKJSSHQQY-UHFFFAOYSA-N
SMILES: C#CCSc1ccccc1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312-H332
Precautionary statements: 280 · P280
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P271, P280, P302+P352, P304+P340, P317, P321, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.