6-bromo-4-chloroquinazoline

• ChemBase ID: 63447
• Molecular Formular: C8H4BrClN2
• Molecular Mass: 243.48776
• Monoisotopic Mass: 241.92463782
• SMILES: c12c(Cl)ncnc1ccc(Br)c2
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C8H4BrClN2/c9-5-1-2-7-6(3-5)8(10)12-4-11-7/h1-4H
• InChIKey: JFJNDMNYNYLFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloroquinazoline
• IUPAC Traditional name: 6-bromo-4-chloroquinazoline
• Synonyms: 6-Bromo-4-chloro-quinazoline; 6-bromo-4-chloroquinazoline

Database IDs

• CAS Number: 38267-96-8
• MDL Number: MFCD01862191
• PubChem SID: 162029186
• PubChem CID: 16770310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0180357
• LogD (pH = 7.4): 3.018037
• Log P: 3.018037
• Molar Refractivity: 52.2894 cm^3
• Polarizability: 20.778135 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.656

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%