2-chloro-4-(furan-2-yl)pyrimidine

• ChemBase ID: 75916
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: n1c(nc(cc1)c1ccco1)Cl
• Canonical SMILES: Clc1nccc(n1)c1ccco1
• InChI: InChI=1S/C8H5ClN2O/c9-8-10-4-3-6(11-8)7-2-1-5-12-7/h1-5H
• InChIKey: BLFCXYJTVFTNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(furan-2-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(furan-2-yl)pyrimidine
• Synonyms: 2-(2-Chloropyrimidin-4-yl)furan; 2-Chloro-4-(fur-2-yl)pyrimidine 97%; 2-chloro-4-(2-furyl)pyrimidine

Database IDs

• CAS Number: 124959-28-0
• MDL Number: MFCD09065030
• PubChem SID: 162040834
• PubChem CID: 14745027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.051608
• LogD (pH = 7.4): 2.051608
• Log P: 2.051608
• Molar Refractivity: 45.376 cm^3
• Polarizability: 18.365181 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81.5-82.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%