4-chloro-6-(methoxymethyl)-2-phenylpyrimidine

• ChemBase ID: 41378
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1c(nc(cc1Cl)COC)c1ccccc1
• Canonical SMILES: COCc1cc(Cl)nc(n1)c1ccccc1
• InChI: InChI=1S/C12H11ClN2O/c1-16-8-10-7-11(13)15-12(14-10)9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: GSSSCZAOXFZADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(methoxymethyl)-2-phenylpyrimidine
• IUPAC Traditional name: 4-chloro-6-(methoxymethyl)-2-phenylpyrimidine
• Synonyms: 4-Chloro-6-methoxymethyl-2-phenylpyrimidine; (6-Chloro-2-phenyl-4-pyrimidinyl)methyl methyl ether; 4-氯-6-(甲氧基甲基)-2-苯基嘧啶

Database IDs

• CAS Number: 325685-59-4
• MDL Number: MFCD00794769
• PubChem SID: 162046141
• PubChem CID: 2763927

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.226805
• LogD (pH = 7.4): 3.2268083
• Log P: 3.2268083
• Molar Refractivity: 75.0444 cm^3
• Polarizability: 25.116396 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: >95%