1-methyl-2-(prop-1-en-2-yl)benzene

• ChemBase ID: 136907
• Molecular Formular: C10H12
• Molecular Mass: 132.20228
• Monoisotopic Mass: 132.09390038
• SMILES: Cc1ccccc1C(=C)C
• Canonical SMILES: CC(=C)c1ccccc1C
• InChI: InChI=1S/C10H12/c1-8(2)10-7-5-4-6-9(10)3/h4-7H,1H2,2-3H3
• InChIKey: OGMSGZZPTQNTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(prop-1-en-2-yl)benzene
• IUPAC Traditional name: 1-methyl-2-ethenyl benzene
• Synonyms: 1-Isopropenyl-2-methylbenzene; alpha,2-Dimethylstyrene; α,2-Dimethylstyrene; α,2-二甲基苯乙烯

Database IDs

• CAS Number: 26444-18-8
• EC Number: 000-000-0
• MDL Number: MFCD00049092
• PubChem SID: 162231174; 24864612
• PubChem CID: 81886

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.522764
• LogD (pH = 7.4): 3.522764
• Log P: 3.522764
• Molar Refractivity: 45.0675 cm^3
• Polarizability: 17.555542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53-55°C/11mm; 54 °C/11 mmHg(lit.)
• Flash Point: 109.4 °F; 43 °C; 43°C(110°F)
• Density: 0.894; 0.894 g/mL at 25 °C(lit.)
• Refractive Index: 1.515; n20/D 1.515(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: CH3C6H4C(CH3)=CH2

DETAILS

Sigma Aldrich - 394661

Packaging
5 g in glass bottle