1,2,4-triethylbenzene

• ChemBase ID: 137359
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: CCc1ccc(c(c1)CC)CC
• Canonical SMILES: CCc1ccc(c(c1)CC)CC
• InChI: InChI=1S/C12H18/c1-4-10-7-8-11(5-2)12(6-3)9-10/h7-9H,4-6H2,1-3H3
• InChIKey: WNLWIOJSURYFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-triethylbenzene
• IUPAC Traditional name: benzene, 1,2,4-triethyl-
• Synonyms: 1,2,4-Triethylbenzene; 1,2,4-三乙基苯

Database IDs

• CAS Number: 877-44-1
• EC Number: 212-892-0
• MDL Number: MFCD00042889
• Beilstein Number: 2040427
• PubChem SID: 24862025; 24889358; 162231622
• PubChem CID: 13415

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.847216
• LogD (pH = 7.4): 4.847216
• Log P: 4.847216
• Molar Refractivity: 54.9846 cm^3
• Polarizability: 21.22788 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -78 °C(lit.)
• Boiling Point: 220-222 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 0.872 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.501(lit.); n20/D 1.502

Safety Information

• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: C6H3(C2H5)3