1-(1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 74648
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: [nH]1ccc(c1)C(=O)C
• Canonical SMILES: CC(=O)c1c[nH]cc1
• InChI: InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3
• InChIKey: KHHSXHXUQVNBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-pyrrol-3-yl)ethanone
• Synonyms: 3-Acetyl-1H-pyrrole; 1-(1H-pyrrol-3-yl)ethan-1-one; Methyl 3-pyrrolyl ketone; 3-Acetylpyrrole; 3-ACETYLPYRROLE; 3-乙酰基吡咯

Database IDs

• CAS Number: 1072-82-8
• EC Number: 000-000-0
• MDL Number: MFCD00067759
• Beilstein Number: 107151
• PubChem SID: 162039567
• PubChem CID: 2737793

CALCULATED PROPERTIES

• Acid pKa: 14.733943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.61077744
• LogD (pH = 7.4): 0.61077744
• Log P: 0.61077744
• Molar Refractivity: 31.2196 cm^3
• Polarizability: 11.773744 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C; 110-114°C
• Hydrophobicity(logP): 0.595

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%; 98%