CAS 13610-02-1 (Prop-2-ynyloxy)benzene (HCID 83613)

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Basic information

CAS: 13610-02-1
Standard SMILES: C#CCOc1ccccc1
InChIKey: AIQRJSXKXVZCJO-UHFFFAOYSA-N
Molecular formula: C9H8O
Average molar mass: 132.16 g/mol
Monoisotopic mass: 132.05751488

Names & identifiers

Preferred name: (Prop-2-ynyloxy)benzene
IUPAC: prop-2-ynoxybenzene
English name: PHENYL PROPARGYL ETHER
Molecular formula: C9H8O
Molecular weight: 132.16

Names & synonyms

Phenyl propargyl ether13610-02-1(Prop-2-ynyloxy)benzeneRN9AYQ8LESEINECS 237-095-5DTXSID50159653RefChem:406889DTXCID1082144237-095-5(prop-2-yn-1-yloxy)benzeneprop-2-ynoxybenzeneBenzene, (2-propynyloxy)-

Show more names

HC≡CCH2OC6H5TIMTEC-BB SBB0089833-PHENOXYPROP-1-YNEPropargyloxybenzenePropargylphenylether(Propargyloxy)benzene

Phenyl 2-propynyl ether(2-Propynyloxy)benzene3-Phenoxy-1-propynePhenylpropargyletherMFCD00048107phenylpropargyl etherprop-2-ynyloxybenzene[(Prop-2-yn-1-yl)oxy]benzene

Database identifiers

CAS: 13610-02-1
PubChem CID: 83613
DTXSID: DTXSID50159653
ChEMBL: CHEMBL28385
UNII: RN9AYQ8LES
EC Number: 237-095-5
Nikkaji: J100.446H

Properties

Computed structural properties

XLogP: 2.4
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: 125

Physicochemical properties

Melting point: 273 ℃ · 273℃ (decomposition)
Boiling point: 89 · 89-90°C 14mm
Density: 1.03 g/mL · 1.030 g/mL at 20 °C (lit.)
refractive index: 20 · n20/D 1.535
Flash point: 89 · 89-90°C/14mm
storage temp.: 2 · 2-8°C
solubility: Soluble in chloroform.
form: Liquid
Specific Gravity: 1.077 · 1.077
color: Colorless to yellow
Water Solubility: Slightly soluble in water (1.0 g/L at 25°C).
Sensitive: Air & Light Sensitive
BRN: 2040910 · 2040910
InChI: 1S/C9H8O/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKey: AIQRJSXKXVZCJO-UHFFFAOYSA-N
SMILES: C#CCOc1ccccc1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+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.