1,2-diethylbenzene

• ChemBase ID: 79343
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: CCc1c(cccc1)CC
• Canonical SMILES: CCc1ccccc1CC
• InChI: InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3
• InChIKey: KVNYFPKFSJIPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diethylbenzene
• IUPAC Traditional name: O-diethylbenzene
• Synonyms: 1,x-Diethylbenzene; 1,2-Diethylbenzene; o-DIETHYLBENZENE; 1,2-diethylbenzene; 1,2-二乙苯; 1,2-二乙基苯

Database IDs

• CAS Number: 135-01-3; 25340-17-4
• EC Number: 205-170-1
• MDL Number: MFCD00792900; MFCD00009258
• Beilstein Number: 1904392
• PubChem SID: 162044106; 24859246; 24859244; 24894249
• PubChem CID: 8657

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: 17.618547 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -31 - -29°C; -31 °C(lit.); -31°C
• Boiling Point: 180-182°C; 183 °C(lit.); 183°C
• Flash Point: 131 °F; 55 °C; 55°C(131°F); 57°C
• Auto Ignition Point: 743 °F
• Density: 0.87; 0.88 g/mL at 25 °C(lit.); 0.880
• Refractive Index: 1.5050; n20/D 1.502(lit.); n20/D 1.503
• Hydrophobicity(logP): 4.148

Safety Information

• Storage Warning: Flammable
• RTECS: CZ5640000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2049; UN2049
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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: ≥90% (GC); ≥99.0% (GC); 92%; 95%; 97%
• Grade: technical; technical grade
• Impurities: ~0.5% 1,4-diethylbenzene; ~5% 1,3-diethylbenzene
• Linear Formula: C6H4(C2H5)2

DETAILS

MP Biomedicals - 05206943

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR2180

Mixture of isomers, x=2,3,4

Sigma Aldrich - 32008

Packaging
1, 5 mL in glass bottle

Sigma Aldrich - D90601

Packaging
5, 25 g in glass bottle