1,4-diethylbenzene

• ChemBase ID: 109134
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: CCc1ccc(CC)cc1
• Canonical SMILES: CCc1ccc(cc1)CC
• InChI: InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3
• InChIKey: DSNHSQKRULAAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethylbenzene
• IUPAC Traditional name: diethylbenzene
• Synonyms: p-DIETHYLBENZENE; 1,4-Diethylbenzene; 1,4-diethylbenzene; 1,4-二乙基苯

Database IDs

• CAS Number: 105-05-5
• EC Number: 203-265-2
• MDL Number: MFCD00009264
• Beilstein Number: 1903396
• PubChem SID: 24894250; 24859255; 162096138; 24859254
• PubChem CID: 7734

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.889226
• LogD (pH = 7.4): 3.889226
• Log P: 3.889226
• Molar Refractivity: 45.3424 cm^3
• Polarizability: 17.618244 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -43 °C(lit.); -43°C; -44 - -43°C
• Boiling Point: 182-184°C; 184 °C(lit.)
• Flash Point: 131 °F; 55 °C; 55°C(131°F)
• Auto Ignition Point: 806 °F
• Density: 0.862; 0.862 g/mL at 25 °C(lit.)
• Refractive Index: 1.4950; n20/D 1.495; n20/D 1.495(lit.)
• Vapor Pressure: 0.99 mmHg ( 20 °C)
• Vapor Density: >1 (vs air)
• Hydrophobicity(logP): 4.198

Safety Information

• RTECS: CZ5640700
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2049; UN2049
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 10-51/53
• Safety Statements: 26-36; 61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H411-H401
• GHS Precautionary statements: P261-P305 + P351 + P338; P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2049 3/PG 3

Product Information

• Purity: ≥95.0% (GC); ≥99.5% (GC); 95%; 95+%; 96%; 98%
• Grade: analytical standard; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H4(C2H5)2

DETAILS

MP Biomedicals - 05209954

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D91004

Packaging
10 g in glass bottle