2-chloro-4-methoxypyrimidine

• ChemBase ID: 89093
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: n1c(nc(cc1)OC)Cl
• Canonical SMILES: COc1ccnc(n1)Cl
• InChI: InChI=1S/C5H5ClN2O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
• InChIKey: BDXYNMVQMBCTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxypyrimidine
• IUPAC Traditional name: 2-chloro-4-methoxypyrimidine
• Synonyms: 2-Chloro-4-methoxy-1,2-diazine; 2-Chloro-4-methoxypyrimidine; 2-Chloro-4-methoxypyrimidine; 2-氯-4-甲氧基嘧啶

Database IDs

• CAS Number: 22536-63-6
• MDL Number: MFCD00194055
• PubChem SID: 24878161; 162075979
• PubChem CID: 588935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3950691
• LogD (pH = 7.4): 1.395072
• Log P: 1.3950721
• Molar Refractivity: 34.9976 cm^3
• Polarizability: 13.136037 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C; 54-57 °C(lit.); 54-57°C
• Flash Point: 110 °C; 110°C; 230 °F
• Hydrophobicity(logP): 1.364

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 536458

Packaging
1, 5 g in glass bottle