2-chloro-4,6-dimethoxypyrimidine

• ChemBase ID: 68111
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(nc(cc(n1)OC)OC)Cl
• Canonical SMILES: COc1cc(OC)nc(n1)Cl
• InChI: InChI=1S/C6H7ClN2O2/c1-10-4-3-5(11-2)9-6(7)8-4/h3H,1-2H3
• InChIKey: PBEKEFWBLFBSGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-dimethoxypyrimidine
• IUPAC Traditional name: 2-chloro-4,6-dimethoxypyrimidine
• Synonyms: 2-Chloro-4,6-dimethoxypyrimidine; 2-Chloro-4,6-dimethoxypyrimidine; 2-氯-4,6-二甲氧基嘧啶

Database IDs

• CAS Number: 13223-25-1
• MDL Number: MFCD00274530
• Beilstein Number: 880035
• PubChem SID: 24882118; 162033843
• PubChem CID: 5152323

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8318571
• LogD (pH = 7.4): 1.8318583
• Log P: 1.8318583
• Molar Refractivity: 41.7743 cm^3
• Polarizability: 15.700514 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-105 °C
• Hydrophobicity(logP): 1.551

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H7ClN2O2

DETAILS

Sigma Aldrich - 61336

Packaging
5 g in poly bottle