prop-2-en-1-ylbenzene

• ChemBase ID: 151255
• Molecular Formular: C9H10
• Molecular Mass: 118.1757
• Monoisotopic Mass: 118.07825032
• SMILES: C=CCc1ccccc1
• Canonical SMILES: C=CCc1ccccc1
• InChI: InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
• InChIKey: HJWLCRVIBGQPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-ylbenzene
• IUPAC Traditional name: allylbenzene
• Synonyms: 3-Phenyl-1-propene; Allylbenzene; 3-苯基丙烯; 烯丙苯; 烯丙基苯

Database IDs

• CAS Number: 300-57-2
• EC Number: 206-095-7
• MDL Number: MFCD00008651
• Beilstein Number: 1098501
• PubChem SID: 162245411; 24890709; 24845880
• PubChem CID: 9309

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0718164
• LogD (pH = 7.4): 3.0718164
• Log P: 3.0718164
• Molar Refractivity: 40.3453 cm^3
• Polarizability: 15.713636 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca -50°C
• Boiling Point: 156-157 °C(lit.); 158-160°C
• Flash Point: 104 °F; 33°C(91°F); 40 °C
• Density: 0.892; 0.892 g/mL at 25 °C(lit.)
• Refractive Index: 1.5100; n20/D 1.511; n20/D 1.511(lit.)

Safety Information

• RTECS: CY2275000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-65
• Safety Statements: 23-24/25-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H304; H304-H226-H303
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P301 + P310-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 3295 3/PG 3

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: purum
• Linear Formula: C6H5CH2CH=CH2

DETAILS

Sigma Aldrich - A29402

Packaging
25, 100 mL in glass bottle