(6-chloro-1-methyl-1H-indol-2-yl)boronic acid

• ChemBase ID: 90164
• Molecular Formular: C9H9BClNO2
• Molecular Mass: 209.43726
• Monoisotopic Mass: 209.04148661
• SMILES: n1(c(cc2ccc(cc12)Cl)B(O)O)C
• Canonical SMILES: Clc1ccc2c(c1)n(C)c(c2)B(O)O
• InChI: InChI=1S/C9H9BClNO2/c1-12-8-5-7(11)3-2-6(8)4-9(12)10(13)14/h2-5,13-14H,1H3
• InChIKey: HAKQDXBWDPGHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-1-methyl-1H-indol-2-yl)boronic acid
• IUPAC Traditional name: 6-chloro-1-methylindol-2-ylboronic acid
• Synonyms: 6-Chloro-1-methylindole-2-boronic acid; 6-Chloro-1-methyl-1H-indole-2-boronic acid

Database IDs

• CAS Number: 957066-11-4
• MDL Number: MFCD09878352
• PubChem SID: 162077004
• PubChem CID: 44119594

CALCULATED PROPERTIES

• Acid pKa: 9.062362
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4482818
• LogD (pH = 7.4): 2.4391022
• Log P: 2.4484
• Molar Refractivity: 50.6448 cm^3
• Polarizability: 22.367182 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%