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

• ChemBase ID: 252123
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1c2c(cc(c1N)Cl)OCCO2
• Canonical SMILES: Nc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C8H8ClNO2/c9-5-3-7-8(4-6(5)10)12-2-1-11-7/h3-4H,1-2,10H2
• InChIKey: ILWFWTIQKGSLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 7-chloro-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: (7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)amine; 7-chloro-2,3-dihydro-1,4-benzodioxin-6-amine

Database IDs

• MDL Number: MFCD07643269
• PubChem SID: 164308033
• PubChem CID: 6484252

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: 78 - 80°C
• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%