4-Ethynylphenol

HCID 32758

Notes Reactions

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Basic information

CAS: 2200-91-1
Standard SMILES: C#Cc1ccc(O)cc1
InChIKey: HLXJEKPLQLVJGK-UHFFFAOYSA-N
Molecular formula: C8H6O
Average molar mass: 118.13 g/mol
Monoisotopic mass: 118.04186481

Names & identifiers

Preferred name: 4-Ethynylphenol
IUPAC: 4-ethynylphenol
English name: 4-ETHYNYL-PHENOL
Molecular formula: C8H6O
Molecular weight: 118.13

Names & synonyms

4-ethynylphenol2200-91-14-ethynyl-phenolPhenol, 4-ethynyl-4-Hydroxyphenylacetylenep-ethynylphenolMFCD00078287SCHEMBL218284SCHEMBL241981SCHEMBL1230118DTXSID60905921AKOS006239520

Show more names

4-Ethynylphenol,0.1M DEFPhenol, 4-ethynyl- (9CI)

SY032040CS-0266218EN300-743881H51017F6768354-ETHYNYL-PHENOL;Phenol, 4-ethynyl- (9CI);Phenol, 4-ethynyl-101052-19-1

Database identifiers

CAS: 2200-91-1、24979-70-2
PubChem CID: 32758
DTXSID: DTXSID60905921
Nikkaji: J839.558F

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 123

Physicochemical properties

Boiling point: 216.2 · 216.2±23.0 °C(Predicted)
Density: 1.12 · 1.12±0.1 g/cm3(Predicted)
pka: 8.76 · 8.76±0.13(Predicted)
EPA Substance Registry System: 4 · Phenol, 4-ethynyl- (2200-91-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501
HS Code: 2930909899 · 2930909899

Safety & regulation

Safety data

hs_code: 2930909899
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501