[2-(1H-pyrrol-1-yl)phenyl]methanamine

• ChemBase ID: 15016
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: NCc1c(cccc1)n1cccc1
• Canonical SMILES: NCc1ccccc1n1cccc1
• InChI: InChI=1S/C11H12N2/c12-9-10-5-1-2-6-11(10)13-7-3-4-8-13/h1-8H,9,12H2
• InChIKey: BNDYBXDAGIQWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-pyrrol-1-yl)phenyl]methanamine
• IUPAC Traditional name: [2-(pyrrol-1-yl)phenyl]methanamine
• Synonyms: 2-(1-Pyrrolyl)benzylamine; [2-(1H-pyrrol-1-yl)phenyl]methylamine; [2-(1H-Pyrrol-1-yl)phenyl]methylamine; 1-[2-(Aminomethyl)phenyl]-1H-pyrrole; 2-(1H-Pyrrol-1-yl)benzylamine

Database IDs

• CAS Number: 39243-88-4
• MDL Number: MFCD03763920
• PubChem SID: 160978323
• PubChem CID: 707327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6941803
• LogD (pH = 7.4): -0.582403
• Log P: 1.679
• Molar Refractivity: 64.2838 cm^3
• Polarizability: 21.76303 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82°C/0.15mm; 80-82°C/0.2mm

Safety Information

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

Product Information

• Purity: 97%; 98%