ethylbenzene

• ChemBase ID: 1496
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: CCc1ccccc1
• 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: ethylbenzene
• IUPAC Traditional name: ethylbenzene
• Synonyms: Ethylbenzol; Phenylethane; Ethylbenzene solution; Ethylbenzene; ETHYLBENZENE, CERTIFIED GRADE; Ethylbenzene; 乙苯 溶液; 乙苯

Database IDs

• CAS Number: 100-41-4
• EC Number: 200-659-6; 202-849-4; 212-742-4
• MDL Number: MFCD00011647
• Beilstein Number: 1901871
• PubChem SID: 46507767; 24872245; 24845423; 24882106; 24871975; 24894395; 24879217; 24845422; 24872243; 24872244; 160964955; 24872060; 24882089; 24864910; 24857882
• PubChem CID: 7500
• CHEBI ID: 16101
• CHEMBL: 371561
• Chemspider ID: 7219
• DrugBank ID: DB01722
• KEGG ID: C07111
• Unique Ingredient Identifier: L5I45M5G0O
• Wikipedia Title: Ethylbenzene

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 35.7002 cm^3
• Polarizability: 14.010122 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9312358
• LogD (pH = 7.4): 2.9312358
• Log P: 2.9312358

ALOGPS 2.1

• Solubility (Water): 1.36e-01 g/l
• Log P: 3.27
• LOG S: -2.89

PROPERTIES

Physical Property

• Solubility: 0.015 g/100 mL (20 °C) in water; 0.169 mg/mL at 25 oC [SANEMASA,I et al. (1982)]
• Apperance: Clear, colorless liquid
• Melting Point: -95 °C; -95 °C(lit.); -95°C
• Boiling Point: 136 °C(lit.); 136°C; 136.2 °C at 1013 hPa
• Flash Point: 11 °C; 12.8 °C (open cup); 15 °C; 15-20 °C; 51.8 °F; 59 °F
• Auto Ignition Point: 432 °C at 1013 hPa; 810 °F
• Density: .867 g/cm^3 at 20 °C; 0.8665 g/mL; 0.867 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495; n20/D 1.495(lit.); n20/D 1.496
• Vapor Pressure: 10 mmHg ( 20 °C); 19 mmHg ( 37.7 °C); 9.5 hPa at 20 °C
• Vapor Density: 3.66 (air = 1); 3.7 (vs air)
• Hydrophobicity(logP): 3.15 [HANSCH,C ET AL. (1995)]
• Viscosity: 0.669 cP at 20 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Store Under Nitrogen
• Storage Warning: Irritant
• RTECS: DA0700000
• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 1175; 1230; 1888; 2810
• German water hazard class: 1; 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3; II
• Australian Hazchem: 3YE
• Risk Statements: 11-20; 11-23/24/25-39/23/24/25; 22-38-40-48/20/22; 45-46-23/24/25-36/37/38; R:11-20; R11 R20
• Safety Statements: 16-24/25-29; 24/25-36/37; 26-36/37-45; 36/37; 53-23-26-36/37/39-45; 7-16-36/37-45; S:16-29-24/25; S2 S16 S24/25 S29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• Main Hazard: Flammable
• NFPA704:
  

  3

  2
• Explode Limits: 6.7 %
• GHS Hazard statements: H225-H301-H311-H331-H370; H225-H332; H302-H315-H351-H373; H315-H351-H373
• GHS Precautionary statements: P210; P210-P260-P280-P301 + P310-P311; P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1175 3/PG 2; UN 1230 3/PG 2; UN 1888 6.1/PG 3; UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; ≥98.0% (GC); ≥99.0% (GC); ≥99.5% (GC); 99%; 99.8%
• Concentration: 0.1% in chloroform-d ("100%", 99.96 atom % D); 0.1% in chloroform-d (99.8 atom % D); 1% in chloroform-d; 10% in chloroform-d (99.8 atom % D); 200 μg/mL in methanol; 5% in chloroform-d (99.8 atom % D); 5000 μg/mL in methanol
• Grade: analytical standard; anhydrous; NMR reference standard; puriss. p.a.; purum; ReagentPlus®; SAJ special grade
• Compostion: TMS, 0.01%; TMS, 0.1%; TMS, 1%; TMS, 2%
• Packaging: ampule of 1 mL; ampule of 5000 mg
• Evaporation Residue: <0.0005%
• Impurities: <0.002% water; <0.005% water(100 mL pkg); ≤0.3% toluene
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• NMR tube O.D. × L: 10 mm × 8 in.; 3 mm × 8 in.; 5 mm × 8 in.; 6.5 mm × 8 in.; 8 mm × 8 in.
• NMR tube wall thickness: 0.24 mm , ultra-thin wall; 0.24 mm , ultra-wall thickness
• O.D.: 5 mm
• NMR tube O.D.: 10 mm; 3 mm; 5 mm
• Linear Formula: C6H5C2H5

DETAILS

MP Biomedicals - 02157971

1 ml = approx. 0.87 g.

DrugBank - DB01722

• Drug Groups: experimental
• External Links: Wikipedia

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