(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methanamine hydrochloride

• ChemBase ID: 101077
• Molecular Formular: C9H11ClFNO2
• Molecular Mass: 219.6405432
• Monoisotopic Mass: 219.0462345
• SMILES: c12c(cc(cc1CN)F)COCO2.Cl
• Canonical SMILES: NCc1cc(F)cc2c1OCOC2.Cl
• InChI: InChI=1S/C9H10FNO2.ClH/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9;/h1-2H,3-5,11H2;1H
• InChIKey: FBHYQVQESWEYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methanamine hydrochloride
• IUPAC Traditional name: (6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methanamine hydrochloride
• Synonyms: (6-fluoro-4H-1,3-benzodioxin-8-yl)methylamine hydrochloride; (6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methanamine hydrochloride; (6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methanamine hydrochloride

Database IDs

• CAS Number: 859833-12-8
• MDL Number: MFCD07772790
• PubChem SID: 162087154
• PubChem CID: 18525698

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9218504
• LogD (pH = 7.4): -0.444207
• Log P: 0.8983977
• Molar Refractivity: 45.6186 cm^3
• Polarizability: 17.713997 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.346

Product Information

• Purity: 95%; 97%
• Salt Data: HCl