2,5-dimethyl-1-phenyl-1H-pyrrole

• ChemBase ID: 76271
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: n1(c2ccccc2)c(ccc1C)C
• Canonical SMILES: Cc1ccc(n1c1ccccc1)C
• InChI: InChI=1S/C12H13N/c1-10-8-9-11(2)13(10)12-6-4-3-5-7-12/h3-9H,1-2H3
• InChIKey: JNXIFVSGXLGULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-phenyl-1H-pyrrole
• IUPAC Traditional name: 2,5-dimethyl-1-phenylpyrrole
• Synonyms: 2,5-Dimethyl-1-phenylpyrrole 97%; 2,5-Dimethyl-1-phenylpyrrole; 2,5-二甲基-1-苯基吡咯

Database IDs

• CAS Number: 83-24-9
• EC Number: 201-461-2
• MDL Number: MFCD00022464
• Beilstein Number: 124370
• PubChem SID: 162041178
• PubChem CID: 66518

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.333887
• LogD (pH = 7.4): 3.333887
• Log P: 3.333887
• Molar Refractivity: 66.1098 cm^3
• Polarizability: 21.93632 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C; 50-51°C
• Boiling Point: 155-160°C/15mm

Safety Information

• Storage Warning: Keep Cold
• TSCA Listed: 是

Product Information

• Purity: 98+%