[(6-phenoxyhexa-2,4-diyn-1-yl)oxy]benzene

• ChemBase ID: 152054
• Molecular Formular: C18H14O2
• Molecular Mass: 262.30256
• Monoisotopic Mass: 262.09937969
• SMILES: c1ccc(cc1)OCC#CC#CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCC#CC#CCOc1ccccc1
• InChI: InChI=1S/C18H14O2/c1(9-15-19-17-11-5-3-6-12-17)2-10-16-20-18-13-7-4-8-14-18/h3-8,11-14H,15-16H2
• InChIKey: ZBTRFBNXAKJTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-phenoxyhexa-2,4-diyn-1-yl)oxy]benzene
• IUPAC Traditional name: [(6-phenoxyhexa-2,4-diyn-1-yl)oxy]benzene
• Synonyms: 1,6-Diphenoxy-2,4-hexadiyne; 1,6-二苯氧基-2,4-己二炔; 1,6-联苯氧基-2,4-己二炔

Database IDs

• CAS Number: 30980-37-1
• MDL Number: MFCD00041712
• Beilstein Number: 1979094; 1886340
• PubChem SID: 24866710; 162246199
• PubChem CID: 1810326

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.407312
• LogD (pH = 7.4): 4.407312
• Log P: 4.407312
• Molar Refractivity: 80.2002 cm^3
• Polarizability: 30.151108 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; 98+%
• Empirical Formula (Hill Notation): C18H14O2