3-Butynyl p-toluenesulfonate

HCID 272020

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Basic information

CAS: 23418-85-1
Standard SMILES: C#CCCOS(=O)(=O)c1ccc(C)cc1
InChIKey: STOASOOVVADOKH-UHFFFAOYSA-N
Molecular formula: C11H12O3S
Average molar mass: 224.28 g/mol
Monoisotopic mass: 224.05071524

Names & identifiers

Preferred name: 3-Butynyl p-toluenesulfonate
IUPAC: but-3-ynyl 4-methylbenzenesulfonate
English name: 3-Butynyl p-toluenesulfonate
Molecular formula: C11H12O3S
Molecular weight: 224.28

Names & synonyms

23418-85-13-Butynyl p-toluenesulfonateDTXSID30297461RefChem:93315DTXCID70248598627-850-0but-3-ynyl 4-methylbenzenesulfonatePropargyl-Tos3-butynyl tosylatebut-3-yn-1-yl 4-methylbenzenesulfonate3-butynyl 4-methylbenzenesulfonate3-butynyl 4-toluenesulfonate

Show more names

TIMTEC-BB SBB0089124-Tosyloxy-1-butyne1-Tosyloxy-3-butyne3-Butyn-1-ol Tosylate

MFCD00041687but-3-yn-1-yl 4-methylbenzene-1-sulfonate3-butynyl p-toluenesulphonateSCHEMBL3129013-Butynyl p-toluenesulfonate, 96%AB2758AKOS005067827NSC 116062

Database identifiers

CAS: 23418-85-1
PubChem CID: 272020
DTXSID: DTXSID30297461
EC Number: 627-850-0
Nikkaji: J929.364G

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 51.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 323

Physicochemical properties

Melting point: 42 · 42-45°
Boiling point: 128 °C · 128°C 0,01mm
Density: 1.27 g/mL · 1.27 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.519(lit.)
Flash point: 65 °C · >65°C
storage temp.: Refrigerator (+4°C)
solubility: Dichloromethane, Methanol
form: Liquid
Specific Gravity: 1.27 · 1.270
color: Clear slightly yellow
BRN: 3304257 · 3304257
InChI: 1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3
InChIKey: STOASOOVVADOKH-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)S(=O)(=O)OCCC#C
CAS DataBase Reference: 23418 · 23418-85-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-37/39
WGK Germany: 3 · 3
HS Code: 29041000 · 29041000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.

Warning

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.