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

• ChemBase ID: 41934
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C10H8ClNO2/c1-14-10(13)9-8(11)6-4-2-3-5-7(6)12-9/h2-5,12H,1H3
• InChIKey: XRPAKOBVNUUWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-chloro-1H-indole-2-carboxylate
• Synonyms: Methyl 3-chloro-1H-indole-2-carboxylate; 3-Chloro-2-(methoxycarbonyl)-1H-indole

Database IDs

• CAS Number: 220664-32-4
• MDL Number: MFCD04125889
• PubChem SID: 162046697
• PubChem CID: 1481914

CALCULATED PROPERTIES

• Acid pKa: 10.242972
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5995238
• LogD (pH = 7.4): 2.598984
• Log P: 2.5995305
• Molar Refractivity: 53.8521 cm^3
• Polarizability: 21.863707 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%