5-(chloromethyl)-2-(thiophen-2-yl)pyrimidine

• ChemBase ID: 77499
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: n1c(ncc(c1)CCl)c1cccs1
• Canonical SMILES: ClCc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C9H7ClN2S/c10-4-7-5-11-9(12-6-7)8-2-1-3-13-8/h1-3,5-6H,4H2
• InChIKey: HBGUDWOIHDHRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 5-(chloromethyl)-2-(thiophen-2-yl)pyrimidine
• Synonyms: 5-(Chloromethyl)-2-thien-2-ylpyrimidine 97%; 5-(chloromethyl)-2-thien-2-ylpyrimidine

Database IDs

• CAS Number: 926921-78-0
• MDL Number: MFCD09879950
• PubChem SID: 162042371
• PubChem CID: 24229732

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.656488
• LogD (pH = 7.4): 2.656491
• Log P: 2.656491
• Molar Refractivity: 64.8902 cm^3
• Polarizability: 21.15321 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%