(1,2-13C2)ethylbenzene

• ChemBase ID: 135375
• Molecular Formular: C8H10
• Molecular Mass: 108.15030968
• Monoisotopic Mass: 108.08496
• SMILES: [13CH3][13CH2]c1ccccc1
• Canonical SMILES: [13CH3][13CH2]c1ccccc1
• InChI: InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3/i1+1,2+1
• InChIKey: YNQLUTRBYVCPMQ-ZDOIIHCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2-^1^3C₂)ethylbenzene
• IUPAC Traditional name: (1,2-^1^3C₂)ethylbenzene
• Synonyms: Ethyl-13C2-benzene; 乙基-13C2-苯

Database IDs

• CAS Number: 287399-33-1
• MDL Number: MFCD00083961
• PubChem SID: 162229649
• PubChem CID: 71309252

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9312358
• LogD (pH = 7.4): 2.9312358
• Log P: 2.9312358
• Molar Refractivity: 35.7002 cm^3
• Polarizability: 14.010122 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136 °C(lit.)
• Flash Point: 22 °C; 71.6 °F
• Density: 0.883 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1175
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20
• Safety Statements: 16-24/25-29
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H332
• GHS Precautionary statements: P210
• RID/ADR: UN 1175 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 108.13 by atom % calculation
• Linear Formula: C6H513CH213CH3

DETAILS

Sigma Aldrich - 606561

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.