2-chloro-5-ethylpyrimidine

• ChemBase ID: 13748
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: c1(cnc(nc1)Cl)CC
• Canonical SMILES: CCc1cnc(nc1)Cl
• InChI: InChI=1S/C6H7ClN2/c1-2-5-3-8-6(7)9-4-5/h3-4H,2H2,1H3
• InChIKey: BGLLZQRUXJGTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-ethylpyrimidine
• IUPAC Traditional name: 2-chloro-5-ethylpyrimidine
• Synonyms: 2-Chloro-5-ethylpyrimidine; 2-Chloro-5-ethylpyrimidine; 2-Chloro-5-ethyl-1,3-diazine; 2-氯-5-乙基嘧啶

Database IDs

• CAS Number: 111196-81-7
• MDL Number: MFCD00799503
• PubChem SID: 24869321; 160977055
• PubChem CID: 3572763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9162757
• LogD (pH = 7.4): 1.9162759
• Log P: 1.9162759
• Molar Refractivity: 37.8631 cm^3
• Polarizability: 14.155273 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 223 °C(lit.); 223°C; 223°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.174; 1.174 g/mL at 25 °C(lit.)
• Refractive Index: 1.521; 1.5210; n20/D 1.521(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT, AVOID SKIN CONTACT; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H7ClN2

DETAILS

Sigma Aldrich - 457485

Packaging
1, 5 g in glass bottle