1-ethenyl-3-methylbenzene

• ChemBase ID: 146520
• Molecular Formular: C9H10
• Molecular Mass: 118.1757
• Monoisotopic Mass: 118.07825032
• SMILES: Cc1cccc(c1)C=C
• Canonical SMILES: C=Cc1cccc(c1)C
• InChI: InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3
• InChIKey: JZHGRUMIRATHIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100-80-1
• EC Number: 202-889-2
• MDL Number: MFCD00008617
• Beilstein Number: 1304618
• PubChem SID: 24851126; 162240715
• PubChem CID: 7529

CALCULATED PROPERTIES

• 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: 15.710812 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0

PROPERTIES

Physical Property

• Melting Point: -82 to -81°C; -82--81 °C(lit.)
• Boiling Point: 170-171 °C(lit.); 170-171°C
• Flash Point: 123.8 °F; 126 °F; 51 °C; 51°C(123°F); 52 °C
• Density: 0.89 g/mL at 25 °C(lit.); 0.900; 0.901 g/mL at 20 °C
• Refractive Index: 1.5410; n20/D 1.541; n20/D 1.541(lit.)

Safety Information

• RTECS: WL5075800
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2618; UN2618
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-36/37/38-65; 10-36/37/38-65
• Safety Statements: 26-36-62; 26-37-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H304-H315-H319-H332-H335; H304-H226-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P301 + P310-P305 + P351 + P338-P331
• RID/ADR: UN 2618 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 98%, stab. with 0.1% 4-tert-butylcatechol; 99%
• Grade: purum
• Contains: 0.1% 3,5-di-tert-butylcatechol as inhibitor
• Linear Formula: CH3C6H4CH=CH2

DETAILS

Sigma Aldrich - 184675

Packaging
5 g in glass bottle