3-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 16099
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1(c2cc(N)ccc2)cccc1
• Canonical SMILES: Nc1cccc(c1)n1cccc1
• InChI: InChI=1S/C10H10N2/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,11H2
• InChIKey: PJGDCPOPSNUYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 3-(pyrrol-1-yl)aniline
• Synonyms: 3-(1H-pyrrol-1-yl)aniline; 3-Pyrrol-1-yl-phenylamine

Database IDs

• CAS Number: 89353-42-4
• MDL Number: MFCD03407309
• PubChem SID: 160979406
• PubChem CID: 2760546

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6739216
• LogD (pH = 7.4): 1.7771121
• Log P: 1.7786
• Molar Refractivity: 60.5108 cm^3
• Polarizability: 19.507692 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.172

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%