3-ethynylphenol

• ChemBase ID: 141990
• Molecular Formular: C8H6O
• Molecular Mass: 118.13264
• Monoisotopic Mass: 118.04186481
• SMILES: C#Cc1cccc(c1)O
• Canonical SMILES: C#Cc1cccc(c1)O
• InChI: InChI=1S/C8H6O/c1-2-7-4-3-5-8(9)6-7/h1,3-6,9H
• InChIKey: AODMJIOEGCBUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylphenol
• IUPAC Traditional name: 3-ethynylphenol
• Synonyms: 3-Ethynylphenol; 3-Ethynylphenol; 3-Hydroxyphenylacetylene; 3-乙炔基苯酚; 3-羟基苯基乙炔

Database IDs

• CAS Number: 10401-11-3
• MDL Number: MFCD00078347
• Beilstein Number: 2076613
• PubChem SID: 162236222; 24882470
• PubChem CID: 139144

CALCULATED PROPERTIES

• Acid pKa: 9.319869
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8204504
• LogD (pH = 7.4): 1.8153552
• Log P: 1.8205158
• Molar Refractivity: 33.2112 cm^3
• Polarizability: 13.514405 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 231°C
• Flash Point: 103 °C; 217.4 °F
• Density: 1.083 g/mL at 25 °C(lit.); 1.09
• Refractive Index: 1.5870; n20/D 1.5840(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41; 22-41-52/53
• Safety Statements: 26-36/39; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H318-H302
• GHS Precautionary statements: P280G-P305+P351+P338-P310; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H6O

DETAILS

Sigma Aldrich - 632023

Packaging
1, 5 g in glass bottle