1-[2-(2H5)phenylethynyl](2H5)benzene

• ChemBase ID: 137755
• Molecular Formular: C14H10
• Molecular Mass: 178.2292
• Monoisotopic Mass: 178.07825032
• SMILES: c1ccc(cc1)C#Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H
• InChIKey: JRXXLCKWQFKACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(^2H₅)phenylethynyl](^2H₅)benzene
• IUPAC Traditional name: 1-[2-(^2H₅)phenylethynyl](^2H₅)benzene
• Synonyms: Tolan-d10; Diphenylacetylene-d10; 二苯基乙炔-d10; 二苯乙炔-d10

Database IDs

• CAS Number: 19339-46-9
• MDL Number: MFCD01074007
• PubChem SID: 24877993; 162232016
• PubChem CID: 16216979

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.094315
• LogD (pH = 7.4): 4.094315
• Log P: 4.094315
• Molar Refractivity: 53.8946 cm^3
• Polarizability: 22.654984 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60 °C(lit.)
• Boiling Point: 170 °C/19 mmHg(lit.)
• Density: 1.045 g/mL at 25 °C(lit.)
• Mass Shift: M+10

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Linear Formula: C6D5C≡CC6D5

DETAILS

Sigma Aldrich - 533785

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.