4-(2,5-dimethyl-1H-pyrrol-1-yl)benzaldehyde

• ChemBase ID: 42690
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: n1(c(ccc1C)C)c1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C13H13NO/c1-10-3-4-11(2)14(10)13-7-5-12(9-15)6-8-13/h3-9H,1-2H3
• InChIKey: BYUCOWZETDGUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)benzaldehyde
• Synonyms: 4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzenecarbaldehyde; 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzaldehyde

Database IDs

• CAS Number: 95337-70-5
• MDL Number: MFCD00177098
• PubChem SID: 162047453
• PubChem CID: 2764550

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0463893
• LogD (pH = 7.4): 3.0463893
• Log P: 3.0463893
• Molar Refractivity: 72.6938 cm^3
• Polarizability: 23.764647 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 85 °C; 82-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%