Ethylbenzene

C₈H₁₀CAS 100-41-4106.17 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₀
Molar mass: 106.17 g/mol
Exact mass: 106.0783 Da
Density: 0.867 g/mL (at 20 °C)
Melting point: −94.9 °C
Boiling point: 136.1 °C
Critical temperature: 344.0 °C (617.1 K)ChemSep
Critical pressure: 36.09 barChemSep
Acentric factor: 0.304ChemSep
Enthalpy of formation (gas): 29.92 kJ/molChemSep
Flash point: 17.8 °C (closed cup)
Water solubility: 170 mg/L (25 °C)
logP: 2.25Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Danger

H225 Highly Flammable liquid and vaporFlammable liquids
H304 May be fatal if swallowed and enters airwaysAspiration hazard
H332 Harmful if inhaledAcute toxicity, inhalation
H373 May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure

Harmonised EU classification (CLP Annex VI, index 601-023-00-4), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P271, P280, P301+P316, P303+P361+P353, P304+P340, P317, P319, P331, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

100-41-4

SMILES

CCc1ccccc1

InChIKey

YNQLUTRBYVCPMQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.30 (m, J = 7.7 Hz, 2H), 7.22 (m, J = 7.7, 1.6 Hz, 2H), 7.19 (m, J = 7.7, 1.6 Hz, 1H), 2.63 (q, J = 7.0 Hz, 2H), 1.21 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 144.1, 128.3, 127.8, 125.6, 28.9, 16.1.

[M + H]+

[M + H]+ Calcd for C8H11 107.0855

[M + Na]+

[M + Na]+ Calcd for C8H10Na 129.0675

[M − H]−

[M − H]− Calcd for C8H9 105.0710

Elemental analysis

Anal. Calcd for C8H10: C, 90.51; H, 9.49.