4-(2-chloroacetyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 40331
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(cc([nH]c1)C=O)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c[nH]c(c1)C=O
• InChI: InChI=1S/C7H6ClNO2/c8-2-7(11)5-1-6(4-10)9-3-5/h1,3-4,9H,2H2
• InChIKey: WDVCSBMHJIMXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-(2-chloroacetyl)-1H-pyrrole-2-carbaldehyde
• Synonyms: 4-(2-Chloroacetyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 115027-23-1
• MDL Number: MFCD04973717
• PubChem SID: 162045094
• PubChem CID: 2763452

CALCULATED PROPERTIES

• Acid pKa: 10.846613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78062284
• LogD (pH = 7.4): 0.78047526
• Log P: 0.78062475
• Molar Refractivity: 42.4343 cm^3
• Polarizability: 15.588553 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181 °C; 179-181°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%