4-chloro-2-(1H-pyrrol-1-yl)aniline

• ChemBase ID: 270503
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1(c2cc(ccc2N)Cl)cccc1
• Canonical SMILES: Clc1ccc(c(c1)n1cccc1)N
• InChI: InChI=1S/C10H9ClN2/c11-8-3-4-9(12)10(7-8)13-5-1-2-6-13/h1-7H,12H2
• InChIKey: QOKNVTYZFLBMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 4-chloro-2-(pyrrol-1-yl)aniline
• Synonyms: 4-chloro-2-(1H-pyrrol-1-yl)aniline

Database IDs

• MDL Number: MFCD12165072
• PubChem SID: 164326413
• PubChem CID: 10702930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2820659
• LogD (pH = 7.4): 2.296414
• Log P: 2.2966
• Molar Refractivity: 65.3156 cm^3
• Polarizability: 21.3017 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.196

Product Information

• Purity: 95%