methyl 4-chloro-1H-pyrrole-2-carboxylate

• ChemBase ID: 45225
• Molecular Formular: C6H6ClNO2
• Molecular Mass: 159.57034
• Monoisotopic Mass: 159.00870612
• SMILES: c1(cc(c[nH]1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c[nH]1)Cl
• InChI: InChI=1S/C6H6ClNO2/c1-10-6(9)5-2-4(7)3-8-5/h2-3,8H,1H3
• InChIKey: LHGVCFRRQZZMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 4-chloro-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 1194-96-3
• MDL Number: MFCD11176523
• PubChem SID: 162049988
• PubChem CID: 11829727

CALCULATED PROPERTIES

• Acid pKa: 11.022704
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5806514
• LogD (pH = 7.4): 1.580553
• Log P: 1.5806527
• Molar Refractivity: 37.5244 cm^3
• Polarizability: 14.436821 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 101 °C; 100-101°C
• Hydrophobicity(logP): 1.916

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%