4,8-dichloroquinazoline

• ChemBase ID: 67750
• Molecular Formular: C8H4Cl2N2
• Molecular Mass: 199.03676
• Monoisotopic Mass: 197.9751535
• SMILES: n1cnc(c2cccc(c12)Cl)Cl
• Canonical SMILES: Clc1ncnc2c1cccc2Cl
• InChI: InChI=1S/C8H4Cl2N2/c9-6-3-1-2-5-7(6)11-4-12-8(5)10/h1-4H
• InChIKey: LGRUYTZVYJCUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dichloroquinazoline
• IUPAC Traditional name: 4,8-dichloroquinazoline
• Synonyms: 4,8-Dichloroquinazoline

Database IDs

• CAS Number: 7148-34-7
• MDL Number: MFCD06657224
• PubChem SID: 162033485
• PubChem CID: 247267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8533287
• LogD (pH = 7.4): 2.8533292
• Log P: 2.8533292
• Molar Refractivity: 49.4714 cm^3
• Polarizability: 19.884823 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%