1-ethyl(2H5)benzene

• ChemBase ID: 134570
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: c1ccc(cc1)CC
• Canonical SMILES: CCc1ccccc1
• InChI: InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: YNQLUTRBYVCPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl(^2H₅)benzene
• IUPAC Traditional name: 1-ethyl(^2H₅)benzene
• Synonyms: Ethyl(benzene-d5); 乙基(苯-d5)

Database IDs

• CAS Number: 20302-26-5
• MDL Number: MFCD00064518
• PubChem SID: 162228846; 24881114
• PubChem CID: 10942375

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: 14.032476 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: 0.908 g/mL at 25 °C
• Mass Shift: M+5

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: 97 atom % D; 98 atom % D
• Mol. Weight: mol wt 111.15 by atom % calculation
• Linear Formula: C6D5C2H5

DETAILS

Sigma Aldrich - 586358

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.