5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine

• ChemBase ID: 298517
• Molecular Formular: C11H8BrClN2
• Molecular Mass: 283.55162
• Monoisotopic Mass: 281.95593795
• SMILES: c1cc(cc(c1)c1ncc(cn1)Br)CCl
• Canonical SMILES: ClCc1cccc(c1)c1ncc(cn1)Br
• InChI: InChI=1S/C11H8BrClN2/c12-10-6-14-11(15-7-10)9-3-1-2-8(4-9)5-13/h1-4,6-7H,5H2
• InChIKey: KHSZEUJOVUJWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine
• IUPAC Traditional name: 5-bromo-2-[3-(chloromethyl)phenyl]pyrimidine
• Synonyms: 5-Bromo-2-[3-(chloromethyl)phenyl]pyrimidine; 5-溴-2-[3-(氯甲基)苯基]嘧啶

Database IDs

• MDL Number: MFCD20527211
• PubChem SID: 180684048
• PubChem CID: 59438047

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7885978
• LogD (pH = 7.4): 3.788606
• Log P: 3.788606
• Molar Refractivity: 75.6231 cm^3
• Polarizability: 25.245993 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%