6-chloro-2-phenylpyrimidine-4-carbonyl chloride

• ChemBase ID: 51739
• Molecular Formular: C11H6Cl2N2O
• Molecular Mass: 253.08414
• Monoisotopic Mass: 251.98571818
• SMILES: c1(nc(cc(n1)C(=O)Cl)Cl)c1ccccc1
• Canonical SMILES: Clc1nc(nc(c1)C(=O)Cl)c1ccccc1
• InChI: InChI=1S/C11H6Cl2N2O/c12-9-6-8(10(13)16)14-11(15-9)7-4-2-1-3-5-7/h1-6H
• InChIKey: CBZVDCDXBHGPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-phenylpyrimidine-4-carbonyl chloride
• IUPAC Traditional name: 6-chloro-2-phenylpyrimidine-4-carbonyl chloride
• Synonyms: 6-Chloro-2-phenyl-4-pyrimidinecarbonyl chloride

Database IDs

• CAS Number: 1148122-15-9
• MDL Number: MFCD16622824
• PubChem SID: 162056502
• PubChem CID: 49757443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7255294
• LogD (pH = 7.4): 3.7255294
• Log P: 3.7255294
• Molar Refractivity: 74.7422 cm^3
• Polarizability: 24.539736 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%