1-benzyl-5-bromo-1H-indole

• ChemBase ID: 299731
• Molecular Formular: C15H12BrN
• Molecular Mass: 286.16648
• Monoisotopic Mass: 285.01531139
• SMILES: c1ccc(cc1)Cn1ccc2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)ccn2Cc1ccccc1
• InChI: InChI=1S/C15H12BrN/c16-14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h1-10H,11H2
• InChIKey: AQXJFUYUNHLBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-bromo-1H-indole
• IUPAC Traditional name: 1-benzyl-5-bromoindole
• Synonyms: 1-Benzyl-5-bromoindole

Database IDs

• CAS Number: 10075-51-1
• MDL Number: MFCD04337704
• PubChem SID: 180685262
• PubChem CID: 285756

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7889094
• LogD (pH = 7.4): 4.7889094
• Log P: 4.7889094
• Molar Refractivity: 74.2766 cm^3
• Polarizability: 29.527348 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%