7-chloro-2-methyl-1-benzofuran-5-amine

• ChemBase ID: 30874
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: c12c(oc(c1)C)c(cc(c2)N)Cl
• Canonical SMILES: Nc1cc(Cl)c2c(c1)cc(o2)C
• InChI: InChI=1S/C9H8ClNO/c1-5-2-6-3-7(11)4-8(10)9(6)12-5/h2-4H,11H2,1H3
• InChIKey: RGWQVWFSDFYHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-methyl-1-benzofuran-5-amine
• IUPAC Traditional name: 7-chloro-2-methyl-1-benzofuran-5-amine
• Synonyms: 7-Chloro-2-methyl-benzofuran-5-ylamine

Database IDs

• MDL Number: MFCD04971055
• PubChem SID: 160994181
• PubChem CID: 19621393

CALCULATED PROPERTIES

• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1064415
• LogD (pH = 7.4): 2.1070416
• Log P: 2.1070492
• Molar Refractivity: 49.554 cm^3
• Polarizability: 19.494947 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false