2-chloro-5-methoxypyrimidine

• ChemBase ID: 67993
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1(ncc(cn1)OC)Cl
• Canonical SMILES: COc1cnc(nc1)Cl
• InChI: InChI=1S/C5H5ClN2O/c1-9-4-2-7-5(6)8-3-4/h2-3H,1H3
• InChIKey: RSUBGBZOMBTDTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxypyrimidine
• IUPAC Traditional name: 2-chloro-5-methoxypyrimidine
• Synonyms: 2-Chloro-5-methoxypyrimidine; 2-Chloro-5-methoxypyrimidine; 2-氯-5-甲氧基嘧啶

Database IDs

• CAS Number: 22536-65-8
• MDL Number: MFCD08702770
• PubChem SID: 162033725; 24885628
• PubChem CID: 589058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80061454
• LogD (pH = 7.4): 0.80061454
• Log P: 0.80061454
• Molar Refractivity: 34.6841 cm^3
• Polarizability: 13.128704 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5ClN2O

DETAILS

Sigma Aldrich - 681288

Packaging
500 mg in glass bottle