2-(prop-2-en-1-yl)phenol

• ChemBase ID: 2265
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: Oc1ccccc1CC=C
• Canonical SMILES: C=CCc1ccccc1O
• InChI: InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
• InChIKey: QIRNGVVZBINFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 2-allylphenol
• Synonyms: 2-Allylphenol; 2-Allylphenol; 2-烯丙基苯酚; 2-烯丙基酚

Database IDs

• CAS Number: 1745-81-9
• EC Number: 217-119-0
• MDL Number: MFCD00002250
• Beilstein Number: 742121
• PubChem SID: 46508761; 24890775; 160965718
• PubChem CID: 15624

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.333688
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.768188
• LogD (pH = 7.4): 2.7632513
• Log P: 2.7682512
• Molar Refractivity: 42.3262 cm^3
• Polarizability: 16.240015 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.4
• LOG S: -1.64
• Solubility (Water): 3.06e+00 g/l

PROPERTIES

Physical Property

• Melting Point: -6°C
• Boiling Point: 220 °C(lit.); 220-222°C
• Flash Point: 190.4 °F; 88 °C; 88°C(190°F)
• Density: 1.024; 1.028 g/mL at 25 °C(lit.)
• Refractive Index: 1.5450; n20/D 1.546; n20/D 1.546(lit.)

Safety Information

• RTECS: SJ3850000
• European Hazard Symbols: Corrosive (C); X; Irritant (Xi)
• UN Number: 2923; UN2922
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 21/22-34; R:36/37/38
• Safety Statements: 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H314; H301-H311-H314-H318-H227
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2923 8/PG 3

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: H2C=CHCH2C6H4OH

DETAILS

MP Biomedicals - 05201644

MP Biomedicals Rare Chemical collection

DrugBank - DB02534

Drug information: experimental

Sigma Aldrich - A34805

Packaging
100, 500 g in glass bottle

REFERENCES

• Undergoes phosphine-free Pd-catalyzed cross-coupling with vinylic halides and triflates to give dihydrobenzopyrans: Tetrahedron Lett., 39, 237 (1998); for reaction scheme, see Palladium(II) acetate, 10516.