2-bromo-4-methylpyrimidine

• ChemBase ID: 51703
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1(nc(ccn1)C)Br
• Canonical SMILES: Cc1ccnc(n1)Br
• InChI: InChI=1S/C5H5BrN2/c1-4-2-3-7-5(6)8-4/h2-3H,1H3
• InChIKey: UZIJEBOLOXOVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylpyrimidine
• IUPAC Traditional name: 2-bromo-4-methylpyrimidine
• Synonyms: 2-Bromo-4-methylpyrimidine; 2-Bromo-4-methylpyrimidine; 2-溴-4-甲基嘧啶

Database IDs

• CAS Number: 130645-48-6
• MDL Number: MFCD04037883
• PubChem SID: 162056466
• PubChem CID: 10942928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2397082
• LogD (pH = 7.4): 1.2397088
• Log P: 1.2397088
• Molar Refractivity: 35.4113 cm^3
• Polarizability: 13.330486 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-50°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%; 98%