2-Ethynylbenzaldehyde

HCID 640368CAS 38846-64-9
Substructure searchFind similar structures

Basic information

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 properties

XLogP
2
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
10

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

Safety & regulation

GHS classification

GHS Classification · 4 items

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

Chemistry & industry

Applications · 1 item

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

Suppliers50 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海药森生物科技有限公司18916117619 18916117619
杭州品高化工有限公司0571-87658025 · [email protected]

Related reactions

6 records
New reaction record

Linked notes

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