tert-butyl 5-chloro-1H-indole-1-carboxylate

• ChemBase ID: 141960
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: CC(C)(C)OC(=O)n1ccc2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)ccn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14ClNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3
• InChIKey: GBBULIKZPZSTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-chloro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-chloroindole-1-carboxylate
• Synonyms: tert-Butyl 5-chloro-1H-indole-1-carboxylate; 1-(tert-Butoxycarbonyl)-5-chloroindole; 1-(叔丁氧基羰基)-5-氯吲哚

Database IDs

• CAS Number: 129822-48-6
• MDL Number: MFCD05865201
• PubChem SID: 162236192; 24882802
• PubChem CID: 11459397

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6691124
• LogD (pH = 7.4): 3.6691124
• Log P: 3.6691124
• Molar Refractivity: 66.6488 cm^3
• Polarizability: 27.34507 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-50 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H413
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C13H14ClNO2

DETAILS

Sigma Aldrich - 636754

Packaging
1 g in glass bottle