Basic information
- CAS
6165-75-9- Standard SMILES
C#CCOS(=O)(=O)c1ccccc1- InChIKey
RAGBYXLIHQFIPK-UHFFFAOYSA-N- Molecular formula
- C9H8O3S
- Average molar mass
- 196.22 g/mol
- Monoisotopic mass
- 196.01941529
Names & identifiers
- Preferred name
- 2-Propyn-1-ol, 1-benzenesulfonate
- IUPAC
- prop-2-ynyl benzenesulfonate
- English name
- Propargyl benzenesulfonate
- Molecular formula
- C9H8O3S
- Molecular weight
- 196.22
Names & synonyms
Propargyl benzenesulfonate6165-75-92-Propyn-1-ol, 1-benzenesulfonateEINECS 228-203-1DTXSID10884232RefChem:89336DTXCID901023686Prop-2-yn-1-yl benzenesulfonateprop-2-ynyl benzenesulfonate2-propynyl benzenesulfonateMFCD00013459Prop-2-ynyl benzenesulphonate
Show more names
Propargyl benzenesulfonate 96%Acetylene sulfonatePROPARGYL BENZENESULFOTEPropynesulfobenzene esterPRPARGYL BENZENESULFONATEPROPARGYL BENZENESULPHONATEPropargylbenzenesulfonate,95%
JZ37EVH5NA2-Propyn-1-yl benzenesulfonatePropargyl benzenesulfonate, 96%PropargylbenzenesulfonatePropargyl besylatePropargyl phenylsulfonateA8544SCHEMBL254799
Database identifiers
- CAS
6165-75-9- PubChem CID
- 80273
- DTXSID
DTXSID10884232- UNII
- JZ37EVH5NA
- EC Number
- 228-203-1
- Nikkaji
- J211.432A
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Melting point
- 30 °C · −30 °C(lit.)
- Boiling point
- 140 · 140-142 °C2 mm Hg(lit.)
- Density
- 1.243 g/mL · 1.243 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.525(lit.)
- Flash point
- 213 °F · 213 °F
- storage temp.
- 2 · 2-8°C
- form
- liquid
- Appearance
- Light brown to brown Liquid
- BRN
- 1107228 · 1107228
- InChI
- InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2
- InChIKey
- RAGBYXLIHQFIPK-UHFFFAOYSA-N
- SMILES
- C(OS(C1=CC=CC=C1)(=O)=O)C#C
- CAS DataBase Reference
- 6165 · 6165-75-9(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · 2-Propyn-1-ol, 1-benzenesulfonate (6165-75-9)
- UNSPSC Code
- 12352100 · 12352100
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
H315 (97.8%): 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 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 CategoriesSkin Irrit. 2 (97.8%)
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1760 8/PG 2
- hs_code
- 2905299090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 8
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Propyn-1-ol, 1-benzenesulfonate: ACTIVE
Applications
UsesPropargyl Benzenesulfonate is a general chemical reagent used in organic syntheses. Used in the manufacture of Omarigliptin, a DPP-4 inhibitor used in the treatment of type-2 diabetes.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
Related reactions
4 records
Compound notes
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