prop-2-en-1-yl 2-phenoxyacetate

• ChemBase ID: 106852
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: C=CCOC(=O)COc1ccccc1
• Canonical SMILES: C=CCOC(=O)COc1ccccc1
• InChI: InChI=1S/C11H12O3/c1-2-8-13-11(12)9-14-10-6-4-3-5-7-10/h2-7H,1,8-9H2
• InChIKey: VUFZVGQUAVDKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-phenoxyacetate
• IUPAC Traditional name: allyl phenoxyacetate
• Synonyms: ALLYL PHENOXYACETATE; Allyl phenoxyacetate; Allyl 2-phenoxyacetate; 苯氧乙酸烯丙酯

Database IDs

• CAS Number: 7493-74-5
• EC Number: 231-335-2
• MDL Number: MFCD00044632
• PubChem SID: 162092925; 24900814
• PubChem CID: 24117
• FEMA ID: 2038
• Council of Europe Number: 228
• Flavis Number: 9.701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1707017
• LogD (pH = 7.4): 2.1707017
• Log P: 2.1707017
• Molar Refractivity: 52.5376 cm^3
• Polarizability: 20.734741 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 265-266 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.102 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.516(lit.)
• Organoleptic: honey; pineapple; sweet

Safety Information

• RTECS: AJ2240000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2810
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22; R:22-27
• Safety Statements: 36; S:36/37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H332
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥99%; 95+%
• Grade: Kosher
• Linear Formula: C6H5OCH2CO2CH2CH=CH2

DETAILS

MP Biomedicals - 05201645

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W203807

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum