1-Ethynyl-2-methoxybenzene

HCID 582912

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 767-91-9
Standard SMILES: C#Cc1ccccc1OC
InChIKey: UFOVULIWACVAAC-UHFFFAOYSA-N
Molecular formula: C9H8O
Average molar mass: 132.16 g/mol
Monoisotopic mass: 132.05751487

Names & identifiers

Preferred name: 1-Ethynyl-2-methoxybenzene
IUPAC: 1-ethynyl-2-methoxybenzene
English name: 1-ETHYNYL-2-METHOXYBENZENE
Molecular formula: C9H8O
Molecular weight: 132.16

Names & synonyms

1-Ethynyl-2-methoxybenzene767-91-9benzene, 1-ethynyl-2-methoxy-DTXSID201311854RefChem:432690DTXCID30944741817-370-1InChI=1/C9H8O/c1-3-8-6-4-5-7-9(8)10-2/h1,4-7H,2H2'-Methoxyphenyl acetylene2-Ethynylanisole2-Methoxyphenylacetylene1-ethynyl-2-methoxy-benzene

Show more names

2-Ethynylanisole 97%SALOR-INT L308617-1EA(2-Methoxyphenyl)ethyne(o-Methoxyphenyl)acetylene1-Etynyl-2-Methoxy-BenzeneBenzene, 1-ethynyl-2-methoxy- (9CI)

MFCD038399892'-Methoxyphenylacetylene1-ethynyl-2-methoxybenzen1-Ethynyl-2-methoxybenzene #AKOS008901266CS-W005515EN300-2137662-Methoxyphenyl acetylene

Database identifiers

CAS: 767-91-9
PubChem CID: 582912
DTXSID: DTXSID201311854
EC Number: 817-370-1
Nikkaji: J655.962J

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 142

Physicochemical properties

Boiling point: 197 °C · 197 °C (lit.)
Density: 1.022 g/mL · 1.022 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5720(lit.)
Flash point: 91 °C · 91 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: liquid
Appearance: 24 °C · Yellow to brown 24°C Liquid
InChI: 1S/C9H8O/c1-3-8-6-4-5-7-9(8)10-2/h1,4-7H,2H3
InChIKey: UFOVULIWACVAAC-UHFFFAOYSA-N
SMILES: COc1ccccc1C#C
CAS DataBase Reference: 767 · 767-91-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319-H335
Precautionary statements: 305 · P305+P351+P338
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
WGK Germany: 3 · 3
HS Code: 2909309090 · 2909309090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 2909309090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H315-H319-H335
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

Uses2-Ethynylanisole may be used in the synthesis of 1,4-bis(2-methoxyphenyl)-2-methylbenzene.

General Description2-Ethynylanisole is an acetylene derivative. It has been prepared by reacting 2-iodoanisole with trimethylsilylacetylene followed by the deprotection of trimethylsilyl group.