2-(2-hydroxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 110069
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: OCCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: OCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H9NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-4,12H,5-6H2
• InChIKey: MWFLUYFYHANMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-hydroxyethyl)isoindole-1,3-dione
• Synonyms: 2-(2-Hydroxyethyl)isoindoline-1,3-dione; 2-Phthalimidoethanol; N-(2-Hydroxyethyl)phthalimide; N-(2-HYDROXYETHYL)PHTHALIMIDE; N-(β-HYDROXYETHYL)PHTHALIMIDE; N-羟乙基酞酰亚胺; N-(2-羟乙基)酞酰亚胺; N-(2-羟乙基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 3891-07-4; 3891/7/4
• EC Number: 223-434-4
• MDL Number: MFCD00005903
• Beilstein Number: 147214
• PubChem SID: 162095717; 24878732; 24848353
• PubChem CID: 77499

CALCULATED PROPERTIES

• Acid pKa: 15.553451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22699709
• LogD (pH = 7.4): 0.22699709
• Log P: 0.22699709
• Molar Refractivity: 50.5038 cm^3
• Polarizability: 18.486141 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128 °C(lit.); 126-129 °C; 126-129°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 98%; 98+%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C10H9NO3

DETAILS

MP Biomedicals - 05213619

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 138339

Packaging
100 g in poly bottle

REFERENCES

• Reagent for the introduction of a protected aminoethyl group. For use in the conversion of a phenol to its 2-aminoethyl ether by the Mitsunobu method (see Triphenylphosphine, L02502), where conventional alkylation methods fail, see: J. Chem. Soc., Perkin 1, 77 (1988).