(2H)ethynylbenzene

• ChemBase ID: 147700
• 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: (^2H)ethynylbenzene
• IUPAC Traditional name: (^2H)ethynylbenzene
• Synonyms: (Ethynyl-d)benzene; Phenylacetylene-d; (乙炔-d)苯; 苯乙炔-d

Database IDs

• CAS Number: 3240-11-7
• MDL Number: MFCD00192389
• Beilstein Number: 2038975
• PubChem SID: 162241885; 24865771
• PubChem CID: 12198879

CALCULATED PROPERTIES

• 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: 12.97025 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0

PROPERTIES

Physical Property

• Boiling Point: 142-144 °C(lit.)
• Flash Point: 31 °C; 87.8 °F
• Density: 0.939 g/mL at 25 °C
• Refractive Index: n20/D 1.548(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3295
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38-40-65
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H304-H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-P301 + P310-P305 + P351 + P338-P331
• RID/ADR: UN 3295 3/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 103.14 by atom % calculation
• Linear Formula: C6H5C≡CD

DETAILS

Sigma Aldrich - 411884

Packaging
5 g 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.