4-chloro-2,6-dimethoxypyrimidine

• ChemBase ID: 145927
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: COc1cc(nc(n1)OC)Cl
• Canonical SMILES: COc1cc(Cl)nc(n1)OC
• InChI: InChI=1S/C6H7ClN2O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3
• InChIKey: JHNRTJRDRWKAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,6-dimethoxypyrimidine
• IUPAC Traditional name: 4-chloro-2,6-dimethoxypyrimidine
• Synonyms: 6-Chloro-2,4-dimethoxypyrimidine; 2,4-Dimethoxy-6-chloropyrimidine; 2,6-Dimethoxypyrimidin-4-yl chloride; 6-Chloro-2,4-dimethoxypyrimidine; NSC 31796; 4-Chloro-2,6-dimethoxypyrimidine; 6-CHLORO-2,4-DIMETHOXYPYRIMIDINE; 6-氯-2,4-二甲氧基嘧啶; 6-氯-2,4-甲氧基嘧啶

Database IDs

• CAS Number: 6320-15-6
• EC Number: 228-669-6
• MDL Number: MFCD00006068
• Beilstein Number: 137581
• PubChem SID: 162240127; 24892632
• PubChem CID: 80600

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8318579
• LogD (pH = 7.4): 1.8318583
• Log P: 1.8318583
• Molar Refractivity: 41.7743 cm^3
• Polarizability: 15.64886 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 71-73°C; 74-76 °C(lit.)

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C6H7ClN2O2

DETAILS

Sigma Aldrich - C36408

Packaging
1, 5, 25 g in glass bottle