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

• ChemBase ID: 17643
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(c2c(c(N)ccc2)C)cccc1
• Canonical SMILES: Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C11H12N2/c1-9-10(12)5-4-6-11(9)13-7-2-3-8-13/h2-8H,12H2,1H3
• InChIKey: OBJLTEKIKVHAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(1H-pyrrol-1-yl)aniline
• IUPAC Traditional name: 2-methyl-3-(pyrrol-1-yl)aniline
• Synonyms: 2-Methyl-3-(1H-pyrrol-1-yl)aniline; 2-Methyl-3-(1H-pyrrol-1-yl)aniline

Database IDs

• CAS Number: 137352-75-1
• MDL Number: MFCD03791180
• PubChem SID: 160980950
• PubChem CID: 2763572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5469735
• LogD (pH = 7.4): 2.61827
• Log P: 2.6192598
• Molar Refractivity: 65.552 cm^3
• Polarizability: 21.272259 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%
• Empirical Formula (Hill Notation): C11H12N2

DETAILS

Sigma Aldrich - CBR00524

Other Notes
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Legal Information
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