1-ethenyl-3-methylbenzene; 1-ethenyl-4-methylbenzene

• ChemBase ID: 147025
• Molecular Formular: C18H20
• Molecular Mass: 236.3514
• Monoisotopic Mass: 236.15650064
• SMILES: Cc1ccc(cc1)C=C.Cc1cccc(c1)C=C
• Canonical SMILES: C=Cc1cccc(c1)C.C=Cc1ccc(cc1)C
• InChI: InChI=1S/2C9H10/c1-3-9-6-4-8(2)5-7-9;1-3-9-6-4-5-8(2)7-9/h2*3-7H,1H2,2H3
• InChIKey: VAPKHDZBJXRVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-3-methylbenzene; 1-ethenyl-4-methylbenzene
• IUPAC Traditional name: M-methylstyrene; P-methylstyrene
• Synonyms: Vinyltoluene; Methylstyrene; Methylstyrene; Vinyltoluene; 乙烯基甲苯; 甲基苯乙烯; 甲基苯乙烯; 乙烯基甲苯

Database IDs

• CAS Number: 25013-15-4
• EC Number: 246-562-2
• MDL Number: MFCD00168066
• Beilstein Number: 1209317
• PubChem SID: 162241217; 24874126
• PubChem CID: 16213790

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2233694
• LogD (pH = 7.4): 3.2233694
• Log P: 3.2233694
• Molar Refractivity: 40.7855 cm^3
• Polarizability: 15.710435 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168 °C(lit.); 169-172 °C(lit.)
• Flash Point: 125.6 °F; 52 °C
• Density: 0.893 g/mL at 25 °C(lit.); 0.896 g/mL at 20 °C
• Refractive Index: n20/D 1.542; n20/D 1.5425(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2618
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20-36/37/38-65; 10-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H226-H304-H315-H319-H332-H335; H226-H315-H319
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338-P331; P305 + P351 + P338
• RID/ADR: UN 2618 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Contains: ~0.005% 4-tert-butylcatechol as stabilizer; ≤50 ppm 4-tert-butylcatechol as inhibitor
• Linear Formula: CH3C6H4CH=CH2
• Empirical Formula (Hill Notation): C9H10

DETAILS

Sigma Aldrich - 522864

Packaging
1 L in glass bottle
250 mL in glass bottle