2-chloro-1-(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 31107
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C10H14ClNO/c1-4-12-7(2)5-9(8(12)3)10(13)6-11/h5H,4,6H2,1-3H3
• InChIKey: MZROZFPFLUMMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
• Synonyms: 2-chloro-1-(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone; 2-Chloro-1-(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)-ethanone

Database IDs

• MDL Number: MFCD06349070
• PubChem SID: 160994414
• PubChem CID: 2119986

CALCULATED PROPERTIES

• Acid pKa: 15.359237
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.127728
• LogD (pH = 7.4): 2.127728
• Log P: 2.127728
• Molar Refractivity: 55.9175 cm^3
• Polarizability: 20.735136 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.476

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%