ethyl 5-chloro-1H-indole-2-carboxylate

• ChemBase ID: 68792
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: [nH]1c(cc2cc(ccc12)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
• InChIKey: LWKIFKYHCJAIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1H-indole-2-carboxylate
• Synonyms: Ethyl 5-chloroindole-2-carboxylate; Ethyl 5-chloro-1H-indole-2-carboxylate; ETHYL 5-CHLOROINDOLE-2-CARBOXYLATE; Ethyl 5-chloro-2-indolecarboxylate; Ethyl 5-chloro-2-indolecarboxylate; 5-氯吲哚-2-甲酸乙酯; 5-氯吲哚-2-羧酸乙酯

Database IDs

• CAS Number: 4792-67-0
• EC Number: 225-345-6
• MDL Number: MFCD00005610
• Beilstein Number: 170255
• PubChem SID: 24848232; 162034522
• PubChem CID: 78518

CALCULATED PROPERTIES

• Acid pKa: 11.139203
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9563377
• LogD (pH = 7.4): 2.956269
• Log P: 2.9563386
• Molar Refractivity: 58.6007 cm^3
• Polarizability: 23.663876 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-168 °C(lit.); 166-169°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H10ClNO2

DETAILS

MP Biomedicals - 05202170

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 138096

Packaging
5, 10 g in glass bottle