2,4-dichloroquinazoline

• ChemBase ID: 51746
• Molecular Formular: C8H4Cl2N2
• Molecular Mass: 199.03676
• Monoisotopic Mass: 197.9751535
• SMILES: n1c(c2c(nc1Cl)cccc2)Cl
• Canonical SMILES: Clc1nc2ccccc2c(n1)Cl
• InChI: InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H
• InChIKey: TUQSVSYUEBNNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloroquinazoline
• IUPAC Traditional name: 2,4-dichloroquinazoline
• Synonyms: 2,4-Dichloroquinazoline

Database IDs

• CAS Number: 607-68-1
• MDL Number: MFCD00091950
• PubChem SID: 162056509
• PubChem CID: 252886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1578348
• LogD (pH = 7.4): 3.1578348
• Log P: 3.1578348
• Molar Refractivity: 50.1652 cm^3
• Polarizability: 19.989676 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117 - 119°C
• Hydrophobicity(logP): 2.55

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%