6-bromo-5,7-difluoroquinoline

• ChemBase ID: 136640
• Molecular Formular: C9H4BrF2N
• Molecular Mass: 244.0355664
• Monoisotopic Mass: 242.94951757
• SMILES: c1cc2c(cc(c(c2F)Br)F)nc1
• Canonical SMILES: Fc1cc2ncccc2c(c1Br)F
• InChI: InChI=1S/C9H4BrF2N/c10-8-6(11)4-7-5(9(8)12)2-1-3-13-7/h1-4H
• InChIKey: DUAWZZRBLJDTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5,7-difluoroquinoline
• IUPAC Traditional name: 6-bromo-5,7-difluoroquinoline
• Synonyms: 6-Bromo-5,7-difluoroquinoline; 6-Bromo-5,7-difluoroquinoline

Database IDs

• CAS Number: 1022091-49-1
• MDL Number: MFCD12828677
• PubChem SID: 162230910
• PubChem CID: 45108354

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1842203
• LogD (pH = 7.4): 3.1850464
• Log P: 3.185057
• Molar Refractivity: 48.0349 cm^3
• Polarizability: 19.208899 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-92 °C

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H4BrF2N

DETAILS

Sigma Aldrich - 734314

包装
1, 5 g in glass bottle