ethyl 2-(1H-indol-3-yl)acetate

• ChemBase ID: 70604
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C(=O)(Cc1c[nH]c2c1cccc2)OCC
• Canonical SMILES: CCOC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3
• InChIKey: HUDBDWIQSIGUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1H-indol-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(1H-indol-3-yl)acetate
• Synonyms: Ethyl 2-(1H-indol-3-yl)acetate; ETHYL 3-INDOLYLACETATE; Indole-3-acetic acid ethyl ester; Ethyl indole-3-acetate; 3-[(Ethoxycarbonyl)methyl]indole; AA ethyl ester; Ethyl β-indolylacetate; Ethyl 2-(indol-3-yl)acetate; Ethyl indol-3-ylacetate; NSC 38002; Ethyl 3-indoleacetate; Ethyl 3-indoleacetate; INDOLE-3-ACETIC ACID ETHYL ESTER; 吲哚-3-乙酸乙酯; 3-吲哚乙酸乙酯

Database IDs

• CAS Number: 778-82-5
• EC Number: 212-296-0
• MDL Number: MFCD00005635
• Beilstein Number: 171682
• PubChem SID: 162036319; 24856586
• PubChem CID: 13067

CALCULATED PROPERTIES

• Acid pKa: 15.044117
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2124581
• LogD (pH = 7.4): 2.2124581
• Log P: 2.2124581
• Molar Refractivity: 57.9698 cm^3
• Polarizability: 23.673737 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44°C; 44-45 °C(lit.)
• Boiling Point: 164-166 °C/1 mmHg(lit.); 164-166°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Condition: -20°C, Protect from light
• Storage Warning: IRRITANT
• RTECS: NL3528000
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C12H13NO2

DETAILS

MP Biomedicals - 05209892

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100638

Plant Growth Hormone
Crystalline

Sigma Aldrich - 274453

Packaging
5 g in glass bottle
Application
Reactant for preparation of:
• Pesticides1
• Anti-inflammatory agents2
• Antibacterial and antifungal agents
• Anticonvulsant agents
• Hypotensive agents3
• Analgesic agents4