4-chloro-1-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 252034
• Molecular Formular: C6H6ClNO2
• Molecular Mass: 159.57034
• Monoisotopic Mass: 159.00870612
• SMILES: c1(n(cc(c1)Cl)C)C(=O)O
• Canonical SMILES: Cn1cc(cc1C(=O)O)Cl
• InChI: InChI=1S/C6H6ClNO2/c1-8-3-4(7)2-5(8)6(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: BLQFVHZDNOJQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-chloro-1-methylpyrrole-2-carboxylic acid
• Synonyms: 4-chloro-1-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 877964-38-0
• MDL Number: MFCD07850245
• PubChem SID: 164307944
• PubChem CID: 9115266

CALCULATED PROPERTIES

• Acid pKa: 3.378786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6494109
• LogD (pH = 7.4): -1.9497459
• Log P: 1.4584347
• Molar Refractivity: 37.652 cm^3
• Polarizability: 14.128962 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.879

Product Information

• Purity: 95%