(1E)-prop-1-en-1-ylbenzene

• ChemBase ID: 9840
• Molecular Formular: C9H10
• Molecular Mass: 118.1757
• Monoisotopic Mass: 118.07825032
• SMILES: c1cccc(c1)/C=C/C
• Canonical SMILES: C/C=C/c1ccccc1
• InChI: InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
• InChIKey: QROGIFZRVHSFLM-QHHAFSJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-prop-1-en-1-ylbenzene; prop-1-en-1-ylbenzene
• IUPAC Traditional name: trans-1-phenyl-1-propene; β-methylstyrene
• Synonyms: β-Methylstyrene; trans-β-METHYL STYRENE; trans-1-Phenyl-1-propene; trans-beta-Methylstyrene; trans-1-Phenyl-1-propene; trans-Propenylbenzene; trans-β-Methylstyrene; 反-β-甲基苯乙烯; 反-β-甲基苯乙烯; 反式丙烯苯; 反式-β-甲基苯乙烯

Database IDs

• CAS Number: 873-66-5; 637-50-3
• EC Number: 212-848-0
• MDL Number: MFCD00009280
• Beilstein Number: 1361672
• PubChem SID: 24847044; 160973147; 24887391
• PubChem CID: 252325

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.096583
• LogD (pH = 7.4): 3.096583
• Log P: 3.096583
• Molar Refractivity: 41.4178 cm^3
• Polarizability: 15.794981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172-173°C; 175 °C(lit.); 177°C
• Flash Point: 125.6 °F; 52 °C
• Density: 0.91; 0.911 g/ml; 0.911 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.550; n20/D 1.550(lit.)

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR, FLAMMABLE
• RTECS: DA8400500
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 2618
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-37/38-41-43-51/53-65; R:10-36/37/38
• Safety Statements: 16-26-36/37/39-61-62; S:16-20-25-26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H304-H315-H318-H334-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P331-P342 + P311
• 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: ≥98.0% (GC); 99%
• Grade: purum
• Contains: ~0.002% 3,5-di-tert-butylcatechol as stabilizer; 20 ppm 3,5-di-tert-butylcatechol as inhibitor
• Linear Formula: C6H5CH=CHCH3

DETAILS

MP Biomedicals - 05225541

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111848

Packaging
1, 10 g in glass bottle