4-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 54327
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1cccn1c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C10H10N2/c11-9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,11H2
• InChIKey: NHLHWHRXMZZWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 4-(pyrrol-1-yl)aniline
• Synonyms: 4-Pyrrol-1-yl-phenylamine; 4-(1H-Pyrrol-1-yl)aniline

Database IDs

• CAS Number: 52768-17-9
• MDL Number: MFCD01934575
• PubChem SID: 162059090
• PubChem CID: 2795457

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4078112
• LogD (pH = 7.4): 1.7712847
• Log P: 1.7786
• Molar Refractivity: 60.5108 cm^3
• Polarizability: 19.50219 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80.7-81.2°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%