1-tert-butyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 17929
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: n1(cc(cc1)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C9H13NO/c1-9(2,3)10-5-4-8(6-10)7-11/h4-7H,1-3H3
• InChIKey: GRBRIIBLVDTOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-tert-butylpyrrole-3-carbaldehyde
• Synonyms: 1-tert-Butyl-1H-pyrrole-3-carbaldehyde; 1-tert-Butyl-1H-pyrrole-3-carbaldehyde; 1-(tert-butyl)-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 30186-46-0
• MDL Number: MFCD07801197
• PubChem SID: 160981236
• PubChem CID: 6485565

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.043268
• LogD (pH = 7.4): 2.043268
• Log P: 2.043268
• Molar Refractivity: 46.1031 cm^3
• Polarizability: 17.217426 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H13NO

DETAILS

Sigma Aldrich - CBR00127

Other Notes
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Legal Information
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