5-bromo-4-chloro-1H-indol-3-yl butanoate

• ChemBase ID: 155559
• Molecular Formular: C12H11BrClNO2
• Molecular Mass: 316.57824
• Monoisotopic Mass: 314.96616828
• SMILES: CCCC(=O)Oc1c[nH]c2c1c(c(cc2)Br)Cl
• Canonical SMILES: CCCC(=O)Oc1c[nH]c2c1c(Cl)c(Br)cc2
• InChI: InChI=1S/C12H11BrClNO2/c1-2-3-10(16)17-9-6-15-8-5-4-7(13)12(14)11(8)9/h4-6,15H,2-3H2,1H3
• InChIKey: UKTKOBRRRRODGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-1H-indol-3-yl butanoate
• IUPAC Traditional name: 5-bromo-4-chloro-1H-indol-3-yl butanoate
• Synonyms: 5-Bromo-4-chloro-3-indolyl butyrate

Database IDs

• CAS Number: 129541-43-1
• MDL Number: MFCD00083261
• PubChem SID: 24892125; 162249697
• PubChem CID: 688404

CALCULATED PROPERTIES

• Acid pKa: 14.604563
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1971707
• LogD (pH = 7.4): 4.1971707
• Log P: 4.1971707
• Molar Refractivity: 69.9324 cm^3
• Polarizability: 28.337236 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C12H11BrClNO2