2-(5-methylfuran-2-yl)aniline hydrochloride

• ChemBase ID: 91724
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: o1c(ccc1C)c1c(cccc1)N.Cl
• Canonical SMILES: Cc1ccc(o1)c1ccccc1N.Cl
• InChI: InChI=1S/C11H11NO.ClH/c1-8-6-7-11(13-8)9-4-2-3-5-10(9)12;/h2-7H,12H2,1H3;1H
• InChIKey: BMJWTVAHEKRASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylfuran-2-yl)aniline hydrochloride
• IUPAC Traditional name: 2-(5-methylfuran-2-yl)aniline hydrochloride
• Synonyms: 2-(5-Methyl-2-furyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD01191726
• PubChem SID: 162078423
• PubChem CID: 2859459

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.04959
• LogD (pH = 7.4): 2.051331
• Log P: 2.0513532
• Molar Refractivity: 53.4352 cm^3
• Polarizability: 21.09634 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant