6-isocyanato-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 80484
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: N(=C=O)c1cc2c(cc1)OCCO2
• Canonical SMILES: O=C=Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H7NO3/c11-6-10-7-1-2-8-9(5-7)13-4-3-12-8/h1-2,5H,3-4H2
• InChIKey: OGVYMEFCSKVNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-isocyanato-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 6-isocyanato-2,3-dihydro-1,4-benzodioxine
• Synonyms: 2,3-Dihydro-6-isocyanato-1,4-benzodioxine; 2,3-Dihydro-1,4-benzodioxin-6-yl isocyanate; 6-Isocyanato-1,4-benzodioxane; 6-异氰酸基-1,4-苯并二噁烷

Database IDs

• CAS Number: 100275-94-3
• MDL Number: MFCD02677705
• PubChem SID: 162067604; 24880480
• PubChem CID: 2776172

CALCULATED PROPERTIES

• Polarizability: 16.995367 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.395934
• LogD (pH = 7.4): 1.395934
• Log P: 1.395934
• Molar Refractivity: 46.0874 cm^3

PROPERTIES

Physical Property

• Boiling Point: 249-250 °C(lit.)
• Density: 1.289 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5730(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-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): C9H7NO3

DETAILS

Sigma Aldrich - 569186

Caution
Refrigerate
Packaging
1, 5 g in glass bottle