7-bromoquinoline

• ChemBase ID: 67445
• Molecular Formular: C9H6BrN
• Molecular Mass: 208.05464
• Monoisotopic Mass: 206.9683612
• SMILES: n1cccc2ccc(cc12)Br
• Canonical SMILES: Brc1ccc2c(c1)nccc2
• InChI: InChI=1S/C9H6BrN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-6H
• InChIKey: XYBSZCUHOLWQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoquinoline
• IUPAC Traditional name: 7-bromoquinoline
• Synonyms: 7-Bromoquinoline

Database IDs

• CAS Number: 4965-36-0
• MDL Number: MFCD03695823
• PubChem SID: 162033180
• PubChem CID: 521259

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8928127
• LogD (pH = 7.4): 2.8995662
• Log P: 2.8996532
• Molar Refractivity: 47.6021 cm^3
• Polarizability: 19.609838 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%