1-(2H5)ethyl(2H5)benzene

• ChemBase ID: 137631
• 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-(^2H₅)ethyl(^2H₅)benzene
• IUPAC Traditional name: 1-(^2H₅)ethyl(^2H₅)benzene
• Synonyms: Decadeuteroethylbenzene; Ethylbenzene-d10; 氘代乙苯; 乙苯-d10

Database IDs

• CAS Number: 25837-05-2
• EC Number: 247-292-8
• MDL Number: MFCD00044343
• Beilstein Number: 1960387
• PubChem SID: 162231893; 24867365
• PubChem CID: 117648

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: 14.117504 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -95 °C(lit.)
• Boiling Point: 134.6 °C(lit.)
• Flash Point: 15 °C; 59 °F
• Density: 0.949 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)
• Mass Shift: M+10

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: ≥98 atom % D; 99 atom % D
• Mol. Weight: mol wt 116.03 by atom % calculation
• Linear Formula: C6D5CD2CD3

DETAILS

Sigma Aldrich - 176656

Packaging
Packaged in prescored ampules

Sigma Aldrich - 437344

Packaging
1, 5, 10 mL in ampule