2-chloro-5-nitropyrimidine

• ChemBase ID: 58464
• Molecular Formular: C4H2ClN3O2
• Molecular Mass: 159.53058
• Monoisotopic Mass: 158.983554
• SMILES: c1(cnc(nc1)Cl)[N+](=O)[O-]
• Canonical SMILES: Clc1ncc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C4H2ClN3O2/c5-4-6-1-3(2-7-4)8(9)10/h1-2H
• InChIKey: OFCBNMYNAHUDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitropyrimidine
• IUPAC Traditional name: 2-chloro-5-nitropyrimidine
• Synonyms: 2-Chloro-5-nitropyrimidine; 2-Chloro-5-nitro-1,3-diazine; 2-Chloro-5-nitropyrimidine 95%; 2-Chloro-5-nitropyrimidine; 2-氯-5-硝基嘧啶

Database IDs

• CAS Number: 10320-42-0
• EC Number: 233-703-8
• MDL Number: MFCD04117995
• PubChem SID: 162063227
• PubChem CID: 82544

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.89827
• LogD (pH = 7.4): 0.89827
• Log P: 0.89827
• Molar Refractivity: 34.5414 cm^3
• Polarizability: 12.658354 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 105-110 °C; 105-110°C

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20°C; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H2ClN3O2

DETAILS

Sigma Aldrich - 720348

Packaging
1 g in glass bottle
250 mg in glass bottle