ethyl 3-phenyloxirane-2-carboxylate

• ChemBase ID: 110405
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: CCOC(=O)C1OC1c1ccccc1
• Canonical SMILES: CCOC(=O)C1OC1c1ccccc1
• InChI: InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
• InChIKey: GOMAKLPNAAZVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-phenyloxirane-2-carboxylate
• IUPAC Traditional name: ethyl 3-phenylglycidate
• Synonyms: Ethyl 3-phenylglycidate; 3-Phenylglycidic acid ethyl ester; Ethyl 3-phenylglycidate, cis + trans; ETHYL PHENYLGLYCIDATE; 3-苯基环氧乙烷甲酸乙酯; 3-苯基环氧乙烷甲酸乙酯,顺式+反式

Database IDs

• CAS Number: 121-39-1
• EC Number: 204-467-3
• MDL Number: MFCD00005123
• PubChem SID: 24857532; 162095895; 24901099
• PubChem CID: 8469
• FEMA ID: 2454
• Council of Europe Number: 11844
• Flavis Number: 16.018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9299062
• LogD (pH = 7.4): 1.9299062
• Log P: 1.9299062
• Molar Refractivity: 50.6739 cm^3
• Polarizability: 20.264124 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-97°C/0.5mm; 96 °C/0.5 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.102; 1.102 g/mL at 25 °C(lit.)
• Refractive Index: 1.5180; n20/D 1.518(lit.)
• Organoleptic: caramel; strawberry

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: MB4970000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥92%; 90+%; 92%
• Grade: Halal; technical grade
• Empirical Formula (Hill Notation): C11H12O3

DETAILS

MP Biomedicals - 05214865

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 291404

Packaging
100 mL in glass bottle

Sigma Aldrich - W245402

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum