1-ethenyl-2-methylbenzene

• ChemBase ID: 107471
• Molecular Formular: C9H10
• Molecular Mass: 118.1757
• Monoisotopic Mass: 118.07825032
• SMILES: Cc1ccccc1C=C
• Canonical SMILES: C=Cc1ccccc1C
• InChI: InChI=1S/C9H10/c1-3-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3
• InChIKey: NVZWEEGUWXZOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-2-methylbenzene
• IUPAC Traditional name: O-methylstyrene
• Synonyms: o-METHYL STYRENE; 2-Vinyltoluene; 2-Methylstyrene; 2-乙烯基甲苯; 2-甲基苯乙烯

Database IDs

• CAS Number: 611-15-4
• EC Number: 246-562-2; 210-256-7
• MDL Number: MFCD00014936
• Beilstein Number: 1901764
• PubChem SID: 162094567; 24885894
• PubChem CID: 11904

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: 15.710997 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -69°C; -77°C
• Boiling Point: 169-171 °C; 170°C; 170-172°C
• Flash Point: 136.4 °F; 58 °C; 58°C(136°F)
• Density: 0.898 g/ml; 0.914 g/mL at 20 °C; 0.916
• Refractive Index: 1.5450; n20/D 1.543

Safety Information

• RTECS: WL5075900
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2618; UN2618
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 20-51/53; R:20-51/53
• Safety Statements: 24-61; S:24-61
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H332-H411; H332-H411
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P403+P235-P501A; P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2618 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 98%, stab. with 0.1% 4-tert-butylcatechol
• Empirical Formula (Hill Notation): C9H10

DETAILS

MP Biomedicals - 05203852

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 69180

Packaging
5 mL in glass bottle