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

• ChemBase ID: 80488
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O1c2c(ccc(c2)CN)OCC1
• Canonical SMILES: NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2
• InChIKey: FUDYRLUSXBRPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-ylmethanamine
• Synonyms: (2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)methanamine; (2,3-Dihydro-1,4-benzodioxin-6-yl)methylamine; 6-(Aminomethyl)-1,4-benzodioxane; 6-(Aminomethyl)-2,3-dihydro-1,4-benzodioxine; 2,3-dihydro-1,4-benzodioxin-6-ylmethylamine

Database IDs

• CAS Number: 17413-10-4
• MDL Number: MFCD02677684
• PubChem SID: 162067608
• PubChem CID: 87102

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3677585
• LogD (pH = 7.4): -1.3695623
• Log P: 0.6121468
• Molar Refractivity: 45.4888 cm^3
• Polarizability: 17.997501 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-110°C/0.5mm

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%; 95+%