1-phenyl-1H-pyrrole

• ChemBase ID: 110859
• Molecular Formular: C10H9N
• Molecular Mass: 143.18516
• Monoisotopic Mass: 143.07349929
• SMILES: c1ccc(cc1)n1cccc1
• Canonical SMILES: c1ccc(cc1)n1cccc1
• InChI: InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H
• InChIKey: GEZGAZKEOUKLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrrole
• IUPAC Traditional name: pyrrole, 1-phenyl-
• Synonyms: 1-Phenylpyrrole; (1-Pyrrolyl)benzene; N-PHENYLPYRROLE; 1-苯基吡咯

Database IDs

• CAS Number: 635-90-5
• EC Number: 211-242-3
• MDL Number: MFCD00005343
• Beilstein Number: 109798
• PubChem SID: 162096039; 24848017
• PubChem CID: 12480

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9347644
• LogD (pH = 7.4): 2.9347644
• Log P: 2.9347644
• Molar Refractivity: 55.8104 cm^3
• Polarizability: 18.412361 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-60°C; 58-60 °C(lit.)
• Boiling Point: 131°C/30mm; 234 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• 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: 99%
• Empirical Formula (Hill Notation): C10H9N

DETAILS

MP Biomedicals - 05216648

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 131474

Packaging
10, 25 g in glass bottle

REFERENCES

• Lithiation occurs preferentially at the 2-position of the pyrrole ring, but can also take place at the ortho-position of the benzene ring. For a detailed study, see: Tetrahedron, 49, 10271 (1993).