1-(4-methylphenyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 86127
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: n1(c2ccc(cc2)C)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(cc1)C
• InChI: InChI=1S/C12H11NO/c1-10-4-6-11(7-5-10)13-8-2-3-12(13)9-14/h2-9H,1H3
• InChIKey: LASYAEOJPVQNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(4-methylphenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(p-Tolyl)pyrrole-2-carboxaldehyde; 1-(4-Methylphenyl)pyrrole-2-carboxaldehyde; 1-(4-Methylphenyl)-1H-pyrrole-2-carboxaldehyde; 1-(4-methylphenyl)-1H-pyrrole-2-carbaldehyde; 1-(对甲苯基)-1H-吡咯-2-甲醛

Database IDs

• CAS Number: 30186-38-0
• MDL Number: MFCD01567103
• PubChem SID: 162073243
• PubChem CID: 564322

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0806892
• LogD (pH = 7.4): 3.0806892
• Log P: 3.0806892
• Molar Refractivity: 67.3131 cm^3
• Polarizability: 22.00106 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 97%