1-(2H)ethynyl(2H5)benzene

• ChemBase ID: 145691
• Molecular Formular: C8H6
• Molecular Mass: 102.13324
• Monoisotopic Mass: 102.04695019
• SMILES: C#Cc1ccccc1
• Canonical SMILES: C#Cc1ccccc1
• InChI: InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
• InChIKey: UEXCJVNBTNXOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H)ethynyl(^2H₅)benzene
• IUPAC Traditional name: 1-(^2H)ethynyl(^2H₅)benzene
• Synonyms: Ethynylbenzene-d6; Phenylacetylene-d6; 乙炔苯-d6; 苯乙炔-d6

Database IDs

• CAS Number: 25837-47-2
• MDL Number: MFCD02093665
• PubChem SID: 162239894; 24873723
• PubChem CID: 16213745

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1240811
• LogD (pH = 7.4): 2.1240811
• Log P: 2.1240811
• Molar Refractivity: 31.2303 cm^3
• Polarizability: 12.994463 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-144 °C(lit.)
• Flash Point: 27 °C; 80.6 °F
• Density: 0.984 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.457(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/38-65
• Safety Statements: 23-26-36-62
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 3295 3/PG 3

Product Information

• Isotopic Purity: 95 atom % D
• Linear Formula: C6D5C≡CD

DETAILS

Sigma Aldrich - 513946

Packaging
100 mg in ampule
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.