2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 91261
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: O1c2c(ccc(c2)N)OCC1
• Canonical SMILES: Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C8H9NO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4,9H2
• InChIKey: BZKOZYWGZKRTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: 3,4-Ethylenedioxyaniline; 2,3-Dihydro-1,4-benzodioxin-6-amine; 6-Amino-1,4-benzodioxane; 6-Amino-2,3-dihydro-1,4-benzodioxine; 6-Amino-1,4-benzodioxan; 1,4-Benzodioxan-6-amine; 3,4-(Ethylenedioxy)aniline; 2,3-dihydrobenzo[b][1,4]dioxin-6-amine; 1,4-苯并二氧六环-6-胺; 6-氨基-1,4-苯并二氧杂环; 1,4-苯并二恶烷-6-胺

Database IDs

• CAS Number: 22013-33-8
• EC Number: 244-718-4
• MDL Number: MFCD00006824
• Beilstein Number: 6447
• PubChem SID: 162077965; 24851588
• PubChem CID: 89148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6107293
• LogD (pH = 7.4): 0.65683144
• Log P: 0.6574524
• Molar Refractivity: 41.7158 cm^3
• Polarizability: 15.781743 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-30°C; 26-31°C; 29-31 °C(lit.)
• Boiling Point: 116-118°C/3mm; 116-118°C/3mm
• Flash Point: >110°C(230°F); 113 °C; 120°C; 235.4 °F
• Density: 1.231; 1.231 g/mL(lit.)
• Refractive Index: 1.599; 1.5990; n20/D 1.599(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-37/39; 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H311-H302-H332
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98%; 98%; 99%
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - 193232

Packaging
10, 50 g in glass bottle