1,2-diethylbenzene; 1,3-diethylbenzene; 1,4-diethylbenzene

• ChemBase ID: 148780
• Molecular Formular: C30H42
• Molecular Mass: 402.65448
• Monoisotopic Mass: 402.32865134
• SMILES: CCc1ccc(cc1)CC.CCc1cccc(c1)CC.CCc1ccccc1CC
• Canonical SMILES: CCc1ccccc1CC.CCc1cccc(c1)CC.CCc1ccc(cc1)CC
• InChI: InChI=1S/3C10H14/c1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-3-9-7-5-6-8-10(9)4-2/h3*5-8H,3-4H2,1-2H3
• InChIKey: WFPVGKJITDSUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethylbenzene; 1,3-diethylbenzene; 1,4-diethylbenzene
• IUPAC Traditional name: M-diethylbenzene; O-diethylbenzene; diethylbenzene
• Synonyms: Diethylbenzene; 二乙基苯

Database IDs

• CAS Number: 25340-17-4
• EC Number: 246-874-9
• MDL Number: MFCD00792900
• Beilstein Number: 1903396
• PubChem SID: 162242955
• PubChem CID: 32902

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: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180-182 °C(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.87 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495; n20/D 1.495(lit.)
• Vapor Pressure: 0.99 mmHg ( 20 °C)
• Vapor Density: ~4.6 (vs air)

Safety Information

• RTECS: CZ5600000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2049
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/38-51/53-65
• Safety Statements: 24-26-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: 5 %
• GHS Hazard statements: H226-H304-H315-H319-H411
• GHS Precautionary statements: P273-P301 + P310-P305 + P351 + P338-P331
• Personal Protective Equipment: Eyeshields, 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); 95%
• Grade: purum
• Linear Formula: C6H4(C2H5)2

DETAILS

Sigma Aldrich - D91055

Packaging
1 L in glass bottle
100 mL in glass bottle