1-ethenyl-4-methylbenzene

• ChemBase ID: 110132
• Molecular Formular: C9H10
• Molecular Mass: 118.1757
• Monoisotopic Mass: 118.07825032
• SMILES: Cc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)C
• InChI: InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3
• InChIKey: JLBJTVDPSNHSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-4-methylbenzene
• IUPAC Traditional name: P-methylstyrene
• Synonyms: 4-Vinyltoluene; 4-Methylstyrene; p-METHYLSTYRENE; 1-methyl-4-vinylbenzene; 4-乙烯基甲苯; 4-甲基苯乙烯; 对甲基苯乙烯

Database IDs

• CAS Number: 622-97-9; 25013-15-4
• EC Number: 246-562-2; 210-762-8
• MDL Number: MFCD00008621
• Beilstein Number: 1209317
• PubChem SID: 162095568; 24885895; 24897220
• PubChem CID: 12161

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -34°C; 58 - 60°C; -77°C
• Boiling Point: 170°C; 170-175 °C(lit.); 171-175°C
• Flash Point: 114.8 °F; 45°C(113°F); 46 °C
• Auto Ignition Point: 959 °F
• Density: 0.895 g/mL at 20 °C; 0.896; 0.897 g/mL at 25 °C(lit.); 0.898 g/ml
• Refractive Index: 1.5430; n20/D 1.542; n20/D 1.542(lit.)
• Vapor Pressure: <1 mmHg ( 20 °C)
• Hydrophobicity(logP): 3.365

Safety Information

• RTECS: WL5076000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 2618; UN2618
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38-65; R:10
• Safety Statements: 23-26-36/37-62; 26-36-62; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• Explode Limits: 5.3 %
• GHS Hazard statements: H226-H304-H315-H319-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
• 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: ≥99.0%; 95%; 96%; 98+%, stab. with 0.1% 3,5-di-tert-butylcatechol
• Contains: ~0.005% 4-tert-butylcatechol as inhibitor; 3,5-di-tert-butylcatechol as inhibitor
• Linear Formula: CH3C6H4CH=CH2

DETAILS

MP Biomedicals - 05213871

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M80806

Packaging
10, 100, 500 mL in glass bottle

Sigma Aldrich - 69200

Packaging
5 mL in glass bottle