5-(2-isocyanatoethyl)-2H-1,3-benzodioxole

• ChemBase ID: 151963
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1cc2c(cc1CCN=C=O)OCO2
• Canonical SMILES: O=C=NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H9NO3/c12-6-11-4-3-8-1-2-9-10(5-8)14-7-13-9/h1-2,5H,3-4,7H2
• InChIKey: PMNWWZBYKGUQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-isocyanatoethyl)-2H-1,3-benzodioxole
• IUPAC Traditional name: 5-(2-isocyanatoethyl)-2H-1,3-benzodioxole
• Synonyms: 3,4-Methylenedioxyphenethyl isocyanate; 3,4-亚甲基二氧苯乙基异氰酸酯

Database IDs

• CAS Number: 62334-09-2
• MDL Number: MFCD03701575
• PubChem SID: 24880397; 162246109
• PubChem CID: 4418606

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5937482
• LogD (pH = 7.4): 1.5937482
• Log P: 1.5937482
• Molar Refractivity: 48.4727 cm^3
• Polarizability: 18.77254 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 286-287 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.214 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5430(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9NO3

DETAILS

Sigma Aldrich - 567841

Packaging
1, 5 g in glass bottle