methyl 3-chloro-1H-pyrrole-2-carboxylate

• ChemBase ID: 289675
• Molecular Formular: C6H6ClNO2
• Molecular Mass: 159.57034
• Monoisotopic Mass: 159.00870612
• SMILES: COC(=O)c1c(Cl)cc[nH]1
• Canonical SMILES: COC(=O)c1[nH]ccc1Cl
• InChI: InChI=1S/C6H6ClNO2/c1-10-6(9)5-4(7)2-3-8-5/h2-3,8H,1H3
• InChIKey: YFKTWBUEAJFGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 3-chloro-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 3-chloro-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 226410-00-0
• MDL Number: MFCD20661619
• PubChem SID: 180675206
• PubChem CID: 5324605

CALCULATED PROPERTIES

• Acid pKa: 11.448244
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5806522
• LogD (pH = 7.4): 1.5806153
• Log P: 1.5806527
• Molar Refractivity: 37.5244 cm^3
• Polarizability: 14.451826 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%