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

• ChemBase ID: 255096
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: c12c(cc(cc1Cl)CN)OCCO2
• Canonical SMILES: NCc1cc2OCCOc2c(c1)Cl
• InChI: InChI=1S/C9H10ClNO2/c10-7-3-6(5-11)4-8-9(7)13-2-1-12-8/h3-4H,1-2,5,11H2
• InChIKey: CCLGSDIFLDENKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
• IUPAC Traditional name: (8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
• Synonyms: (8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

Database IDs

• MDL Number: MFCD08445174
• PubChem SID: 164311006
• PubChem CID: 16228589

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.750062
• LogD (pH = 7.4): -0.66885
• Log P: 1.2161914
• Molar Refractivity: 50.2936 cm^3
• Polarizability: 19.91412 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.719

Product Information

• Purity: 95%