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

• ChemBase ID: 250243
• Molecular Formular: C5H4ClNO2
• Molecular Mass: 145.54376
• Monoisotopic Mass: 144.99305605
• SMILES: c1(cc(c[nH]1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c[nH]1)Cl
• InChI: InChI=1S/C5H4ClNO2/c6-3-1-4(5(8)9)7-2-3/h1-2,7H,(H,8,9)
• InChIKey: YOTWVAYGATYZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27746-03-8
• MDL Number: MFCD07343826
• PubChem SID: 164306153
• PubChem CID: 7130842

CALCULATED PROPERTIES

• Acid pKa: 3.5915697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.66873044
• LogD (pH = 7.4): -2.111203
• Log P: 1.2347586
• Molar Refractivity: 32.7553 cm^3
• Polarizability: 12.392552 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.568

Product Information

• Purity: 95%