7-chloro-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride

• ChemBase ID: 30935
• Molecular Formular: C8H9Cl2NO2
• Molecular Mass: 222.06856
• Monoisotopic Mass: 221.00103389
• SMILES: c1c2c(cc(c1N)Cl)OCCO2.Cl
• Canonical SMILES: Nc1cc2OCCOc2cc1Cl.Cl
• InChI: InChI=1S/C8H8ClNO2.ClH/c9-5-3-7-8(4-6(5)10)12-2-1-11-7;/h3-4H,1-2,10H2;1H
• InChIKey: YJIYYMLVZMYMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
• IUPAC Traditional name: 7-chloro-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride
• Synonyms: 7-chloro-2,3-dihydro-1,4-benzodioxin-6-amine hydrochloride; 7-Chloro-2,3-dihydro-benzo[1,4]dioxin-6-ylamine hydrochloride

Database IDs

• MDL Number: MFCD11505406
• PubChem SID: 160994242
• PubChem CID: 43810699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2600964
• LogD (pH = 7.4): 1.2614794
• Log P: 1.261497
• Molar Refractivity: 46.5206 cm^3
• Polarizability: 17.698414 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.815

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%