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

• ChemBase ID: 137419
• Molecular Formular: C11H11N
• Molecular Mass: 157.21174
• Monoisotopic Mass: 157.08914936
• SMILES: Cc1ccc(cc1)n1cccc1
• Canonical SMILES: Cc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C11H11N/c1-10-4-6-11(7-5-10)12-8-2-3-9-12/h2-9H,1H3
• InChIKey: VYUNLDVEMSMJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1H-pyrrole
• IUPAC Traditional name: 1-(4-methylphenyl)pyrrole
• Synonyms: 1-(4-Methylphenyl)-1H-pyrrole; 1-(4-methylphenyl)-1H-pyrrole; 1-(4-甲基苯基)-1H-吡咯

Database IDs

• CAS Number: 827-60-1
• MDL Number: MFCD00799565
• PubChem SID: 24868743; 162231682
• PubChem CID: 272426

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.029
• LogD (pH = 7.4): 3.029
• Log P: 3.029
• Molar Refractivity: 60.8516 cm^3
• Polarizability: 20.172935 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C; 82-84 °C(lit.)
• Boiling Point: 124 °C/13.5 mmHg(lit.)
• Hydrophobicity(logP): 3.592

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H11N