3,4-dihydro-2H-1,5-benzodioxepin-7-amine

• ChemBase ID: 79953
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O1c2c(ccc(c2)N)OCCC1
• Canonical SMILES: Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C9H11NO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5,10H2
• InChIKey: FVLCICVRAPEYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1,5-benzodioxepin-7-amine
• IUPAC Traditional name: 3,4-dihydro-2H-1,5-benzodioxepin-7-amine
• Synonyms: 7-Amino-3,4-dihydro-2H-1,5-benzodioxepine; 3,4-dihydro-2H-1,5-benzodioxepin-7-amine; 7-Amino-3,4-dihydro-2H-1,5-benzodioxepin; 3,4-(Trimethylenedioxy)aniline; 3,4-Dihydro-2H-1,5-benzodioxepin-7-amine; 3,4-二氢-2H-1,5-苯并二氧环丙-7-胺

Database IDs

• CAS Number: 175136-34-2
• MDL Number: MFCD00218806
• PubChem SID: 162044716
• PubChem CID: 2775654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6646898
• LogD (pH = 7.4): 0.71670645
• Log P: 0.7174121
• Molar Refractivity: 46.5812 cm^3
• Polarizability: 17.619375 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81°C
• Boiling Point: 123-128°C/0.2mm
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H315-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 97%; 98%