2-Ethynylbenzaldehyde
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Basic information
- CAS
38846-64-9- Standard SMILES
C#Cc1ccccc1C=O- InChIKey
ZEDSAJWVTKUHHK-UHFFFAOYSA-N- Molecular formula
- C9H6O
- Average molar mass
- 130.14 g/mol
- Monoisotopic mass
- 130.04186481
Names & identifiers
- Preferred name
- 2-Ethynylbenzaldehyde
- IUPAC
- 2-ethynylbenzaldehyde
- English name
- 2-Ethynylbenzaldehyde
- Molecular formula
- C9H6O
- Molecular weight
- 130.14
Names & synonyms
2-ethynylbenzaldehyde38846-64-9DTXSID90348726ortho-ethynylbenzaldehydeRefChem:87029DTXCID80299798627-720-3benzaldehyde, 2-ethynyl-MFCD040399852-ethynyl-benzaldehydeethynyl benzaldehyde2-Ethynylbenzaldehyde, 97%
Show more names
2-ETHYLNYLBENZALDEHYDE2-Formylphenylacetylene2-Ethynylbenzaldehyde97%2-Ethynylbenzaldehyde 97%2-ETHYLNYLBENZALDEHYDE, 97%Benzaldehyde, 2-ethynyl- (9CI)
SCHEMBL711033AKOS005254645CS-W005336PS-3046SY101505E1420Benzaldehyde,2-ethynyl-CHEMBL232450
Database identifiers
- CAS
38846-64-9- PubChem CID
- 640368
- DTXSID
DTXSID90348726- ChEMBL
CHEMBL232450- EC Number
- 627-720-3
- Nikkaji
- J882.730C
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Melting point
- 64 · 64-67 °C (lit.)
- Boiling point
- 115 °C · 115 °C(Press: 12 Torr)
- Density
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- solid
- color
- Light yellow to light brown
- InChI
- 1S/C9H6O/c1-2-8-5-3-4-6-9(8)7-10/h1,3-7H
- InChIKey
- ZEDSAJWVTKUHHK-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccccc1C#C
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
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)
Aggregated GHS information provided per 42 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 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2912290090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,F
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Ethynylbenzaldehyde may be used in the synthesis of the following:iodoisoquinoline-fused benzimidazoles obtained via tandem iodocyclization of 2-ethynylbenzaldehyde with o-benzenediamine and iodine in the presence of copper(I)iodideN-[(7,7a-dihydroisoquinolino[2,1-a]perimidin-13-yl)methyl]-N-isopropylpropan-2-amine obtained via a multi-step processIt may also be used in the synthesis of the following substituted 2-alkynylbenzaldehydes by Sonogashira coupling:2-[(2-bromophenyl)ethynyl]benzaldehyde2-[(2-bromo-5-fluorophenyl)ethynyl]benzaldehyde2-[(2-bromo-5-methylphenyl)ethynyl]benzaldehyde2-(phenylethynyl)benzaldehyde2-[(4-methylphenyl)ethynyl]benzaldehyde
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
6 records
Compound notes
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