2-(trichloromethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 85914
• Molecular Formular: C9H5Cl3N2O
• Molecular Mass: 263.5078
• Monoisotopic Mass: 261.94674583
• SMILES: [nH]1c(nc2ccccc2c1=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=c1[nH]c(nc2c1cccc2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
• InChIKey: BFLBZZSGIIUGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trichloromethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(trichloromethyl)-3H-quinazolin-4-one
• Synonyms: 2-Trichloromethyl-4(3H)-quinazolinone; 2-(trichloromethyl)quinazolin-4(3H)-one; 2-三氯甲基-4(3H)-喹唑啉酮

Database IDs

• CAS Number: 5558-95-2
• EC Number: 226-927-2
• MDL Number: MFCD00006886
• PubChem SID: 24848670; 162073030
• PubChem CID: 79679

CALCULATED PROPERTIES

• Acid pKa: 8.975738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5256987
• LogD (pH = 7.4): 2.5157592
• Log P: 2.5258288
• Molar Refractivity: 62.9045 cm^3
• Polarizability: 22.53271 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-213 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H5Cl3N2O

DETAILS

Sigma Aldrich - 144592

Packaging
25 g in poly bottle