6-chloro-4-methoxy-1H-indole

• ChemBase ID: 87900
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: [nH]1ccc2c(cc(cc12)Cl)OC
• Canonical SMILES: COc1cc(Cl)cc2c1cc[nH]2
• InChI: InChI=1S/C9H8ClNO/c1-12-9-5-6(10)4-8-7(9)2-3-11-8/h2-5,11H,1H3
• InChIKey: VATCRGBXBABPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methoxy-1H-indole
• IUPAC Traditional name: 6-chloro-4-methoxy-1H-indole
• Synonyms: 6-Chloro-4-methoxy indole; 6-Chloro-4-Methoxy-1H-indole

Database IDs

• CAS Number: 117970-23-7
• MDL Number: MFCD00238560
• PubChem SID: 162074940
• PubChem CID: 2737463

CALCULATED PROPERTIES

• Acid pKa: 16.32426
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.518381
• LogD (pH = 7.4): 2.518381
• Log P: 2.518381
• Molar Refractivity: 48.4125 cm^3
• Polarizability: 19.918839 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Beige Crystalline Solid
• Melting Point: 45°C; 45°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 98%

DETAILS

Apollo Scientific Ltd - OR3685T

A promutagen derived from fava beans.

Toronto Research Chemicals - C368500

A promutagen from fava beans.