(5,6-dichloro-1H-indol-2-yl)methanol

• ChemBase ID: 256360
• Molecular Formular: C9H7Cl2NO
• Molecular Mass: 216.06398
• Monoisotopic Mass: 214.99046921
• SMILES: [nH]1c2c(cc1CO)cc(c(c2)Cl)Cl
• Canonical SMILES: OCc1[nH]c2c(c1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C9H7Cl2NO/c10-7-2-5-1-6(4-13)12-9(5)3-8(7)11/h1-3,12-13H,4H2
• InChIKey: WROJWFRHNGIGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6-dichloro-1H-indol-2-yl)methanol
• IUPAC Traditional name: (5,6-dichloro-1H-indol-2-yl)methanol
• Synonyms: (5,6-dichloro-1H-indol-2-yl)methanol

Database IDs

• MDL Number: MFCD09802224
• PubChem SID: 164312270
• PubChem CID: 22397554

CALCULATED PROPERTIES

• Acid pKa: 14.548024
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.4327486
• LogD (pH = 7.4): 2.4327486
• Log P: 2.4327486
• Molar Refractivity: 53.4475 cm^3
• Polarizability: 21.755976 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.627

Product Information

• Purity: 95%