Prop-2-yn-1-yl benzoate
Basic information
- CAS
6750-04-5- Standard SMILES
C#CCOC(=O)c1ccccc1- InChIKey
NBDHEMWCIUHARG-UHFFFAOYSA-N- Molecular formula
- C10H8O2
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.05242949
Names & identifiers
- Preferred name
- Prop-2-yn-1-yl benzoate
- IUPAC
- prop-2-ynyl benzoate
- English name
- Propargyl benzoate 98
- Molecular formula
- C10H8O2
- Molecular weight
- 160.17
Names & synonyms
Prop-2-yn-1-yl benzoateDTXSID40986879RefChem:868630DTXCID601414054965-845-8Propargyl benzoate6750-04-5prop-2-ynyl benzoate2-Propynyl benzoateMFCD009963412-Propyn-1-ol, benzoateProp-2-yn-1-ylbenzoate
Show more names
Propargyl benzoate 98[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Benzoic acid propargyl ester2-Propyn-1-ol, 1-benzoate2-Propynyl benzoate #Propargyl benzoate 98%2-Propyn-1-yl BenzoatePropargyl benzoate, 98%SCHEMBL576636PROPARGYL BENZOATE 98
Database identifiers
- CAS
6750-04-5- PubChem CID
- 336291
- DTXSID
DTXSID40986879- EC Number
- 965-845-8
- Nikkaji
- J899.419F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 225 · 225-226 °C (lit.)
- Density
- 1.106 g/mL · 1.106 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.5320(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- form
- liquid
- Appearance
- Colorless to light yellow Liquid
- InChI
- 1S/C10H8O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h1,3-7H,8H2
- InChIKey
- NBDHEMWCIUHARG-UHFFFAOYSA-N
- SMILES
- O=C(OCC#C)c1ccccc1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
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 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesPropargyl benzoate may be used in the preparation of amphiphilic graft copolymers of poly(ε-caprolactone) (PCL).
General DescriptionPropargyl benzoate is an aromatic ester containing a terminal acetylene group. It can be synthesized by reacting propargyl bromide and benzoyl chloride.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
6 records
Compound notes
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