4,6-dichloro-5-methoxypyrimidine

• ChemBase ID: 63750
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: c1(c(ncnc1Cl)Cl)OC
• Canonical SMILES: COc1c(Cl)ncnc1Cl
• InChI: InChI=1S/C5H4Cl2N2O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3
• InChIKey: IJQIGKLDBGKSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-methoxypyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-methoxypyrimidine
• Synonyms: 4,6-Dichloro-5-methoxypyrimidine; 4,6-Dichloro-5-methoxypyrimidine; 4,6-二氯-5-甲氧基嘧啶

Database IDs

• CAS Number: 5018-38-2
• EC Number: 225-699-1
• MDL Number: MFCD00087680
• PubChem SID: 162029489
• PubChem CID: 78720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5405078
• LogD (pH = 7.4): 1.5405079
• Log P: 1.5405079
• Molar Refractivity: 40.9177 cm^3
• Polarizability: 15.144127 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 58°C; 54-58 °C
• Hydrophobicity(logP): 1.222

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4Cl2N2O

DETAILS

Sigma Aldrich - 706485

Packaging
1 g in glass bottle