(2-13C)ethynylbenzene

• ChemBase ID: 139794
• Molecular Formular: C8H6
• Molecular Mass: 103.12589484
• Monoisotopic Mass: 103.05030503
• SMILES: [13CH]#Cc1ccccc1
• Canonical SMILES: [13CH]#Cc1ccccc1
• InChI: InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H/i1+1
• InChIKey: UEXCJVNBTNXOEH-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^1^3C)ethynylbenzene
• IUPAC Traditional name: (2-^1^3C)ethynylbenzene
• Synonyms: Ethynyl-2-13C-benzene; Phenylacetylene-2-13C; 乙炔-2-13C-苯; 苯乙炔-2-13C

Database IDs

• CAS Number: 54522-92-8
• MDL Number: MFCD00190345
• PubChem SID: 162234042
• PubChem CID: 12198881

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: 12.969005 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: 0.939 g/mL at 25 °C
• 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: 10-22-36/37/38-65
• Safety Statements: 26-62
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H304-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 103.13 by atom % calculation
• Linear Formula: C6H5C≡13CH

DETAILS

Sigma Aldrich - 604399

Packaging
1 g in glass bottle
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.