2-methyl-1-benzofuran-7-amine hydrochloride

• ChemBase ID: 24013
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: c12oc(cc1cccc2N)C.Cl
• Canonical SMILES: Cc1cc2c(o1)c(N)ccc2.Cl
• InChI: InChI=1S/C9H9NO.ClH/c1-6-5-7-3-2-4-8(10)9(7)11-6;/h2-5H,10H2,1H3;1H
• InChIKey: XWGALGDVDQMWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-benzofuran-7-amine hydrochloride
• IUPAC Traditional name: 2-methyl-1-benzofuran-7-amine hydrochloride
• Synonyms: (2-Methyl-1-benzofuran-7-yl)amine hydrochloride; 2-Methyl-benzofuran-7-ylamine hydrochloride

Database IDs

• MDL Number: MFCD09997595
• PubChem SID: 160987320
• PubChem CID: 45595314

CALCULATED PROPERTIES

• Acid pKa: 18.773478
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5028429
• LogD (pH = 7.4): 1.5030025
• Log P: 1.5030046
• Molar Refractivity: 44.7492 cm^3
• Polarizability: 17.637959 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H10ClNO

DETAILS

Sigma Aldrich - CBR00813

Other Notes
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Legal Information
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