2-(5-chloro-1H-indol-3-yl)ethan-1-ol

• ChemBase ID: 76899
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: [nH]1c2c(cc(cc2)Cl)c(c1)CCO
• Canonical SMILES: OCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C10H10ClNO/c11-8-1-2-10-9(5-8)7(3-4-13)6-12-10/h1-2,5-6,12-13H,3-4H2
• InChIKey: IEYZBUJHHBTQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-indol-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-chloro-1H-indol-3-yl)ethanol
• Synonyms: 5-Chlorotryptophol; 2-(5-Chloro-1H-indol-3-yl)ethan-1-ol; 5-Chloro-3-(2-hydroxyethyl)-1H-indole; 2-(5-Chloro-1H-indol-3-yl)ethanol

Database IDs

• CAS Number: 61220-51-7
• MDL Number: MFCD00130166
• PubChem SID: 162041798
• PubChem CID: 13134934

CALCULATED PROPERTIES

• Acid pKa: 15.784782
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1973639
• LogD (pH = 7.4): 2.1973639
• Log P: 2.1973639
• Molar Refractivity: 53.5202 cm^3
• Polarizability: 21.615656 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%