ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate

• ChemBase ID: 54068
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: c1ccc2c(c1)OC(CO2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C11H12O4/c1-2-13-11(12)10-7-14-8-5-3-4-6-9(8)15-10/h3-6,10H,2,7H2,1H3
• InChIKey: DDIGEMWIKJMEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
• IUPAC Traditional name: ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid ethyl ester; Ethyl 2,3-dihydrobenzo[1,4]dioxine-2-carboxylate; Ethyl 1,4-Benzodioxan-2-carboxylate; 1,4-Benzodioxan-2-carboxylic acid, ethyl ester; Ethyl 2,3-dihydro-1,4-benzodioxin-2-carboxylate; Ethyl 1,4-benzodioxan-2-carboxylate; 1,4-苯并二噁烷-2-甲酸乙酯; 2,3-二氢-1,4-苯并二烷-2-羧酸乙酯; 2,3-二氢-1,4-苯并二噁烷-2-羧酸乙酯

Database IDs

• CAS Number: 4739-94-0
• MDL Number: MFCD01099774
• PubChem SID: 24884580; 162058831
• PubChem CID: 151226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6790199
• LogD (pH = 7.4): 1.6790199
• Log P: 1.6790199
• Molar Refractivity: 52.363 cm^3
• Polarizability: 20.958776 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-95 °C/0.3 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.208 g/mL at 25 °C
• Refractive Index: n20/D 1.523
• Hydrophobicity(logP): 2.113

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H12O4

DETAILS

Sigma Aldrich - 662259

Packaging
5, 25 g in glass bottle