1-ethynyl-4-phenoxybenzene

• ChemBase ID: 114697
• Molecular Formular: C14H10O
• Molecular Mass: 194.2286
• Monoisotopic Mass: 194.07316494
• SMILES: C(#C)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: C#Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C14H10O/c1-2-12-8-10-14(11-9-12)15-13-6-4-3-5-7-13/h1,3-11H
• InChIKey: LKMNQDOAPYPSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-phenoxybenzene
• IUPAC Traditional name: 1-ethynyl-4-phenoxybenzene
• Synonyms: 1-Ethynyl-4-phenoxybenzene; 1-Ethynyl-4-phenoxybenzene; 1-乙炔基-4-苯氧基苯

Database IDs

• CAS Number: 4200-06-0
• MDL Number: MFCD03839992
• PubChem SID: 162099751; 24874196
• PubChem CID: 12788024

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6243682
• LogD (pH = 7.4): 3.6243682
• Log P: 3.6243682
• Molar Refractivity: 57.4711 cm^3
• Polarizability: 23.282284 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-95 °C/0.4 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.074 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6060(lit.)
• Partition Coefficient: 3.994

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-43
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H413
• GHS Precautionary statements: 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+%; 97%
• Linear Formula: C6H5OC6H4C≡CH

DETAILS

Sigma Aldrich - 521213

Packaging
1 g in glass bottle