4,6-dichloro-5-nitropyrimidine

• ChemBase ID: 67432
• Molecular Formular: C4HCl2N3O2
• Molecular Mass: 193.97564
• Monoisotopic Mass: 192.94458165
• SMILES: c1nc(c(c(n1)Cl)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ncnc1Cl
• InChI: InChI=1S/C4HCl2N3O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H
• InChIKey: HCTISZQLTGAYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-nitropyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-nitropyrimidine
• Synonyms: NSC 89693; 4,6-Dichloro-5-nitropyrimidine; 4,6-Dichloro-5-nitropyrimidine; 4,6-二氯-5-硝基嘧啶

Database IDs

• CAS Number: 4316-93-2
• EC Number: 224-340-6
• MDL Number: MFCD00006107
• Beilstein Number: 162029
• PubChem SID: 24862001; 24894061; 162033167
• PubChem CID: 20312

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6381633
• LogD (pH = 7.4): 1.6381633
• Log P: 1.6381633
• Molar Refractivity: 41.7792 cm^3
• Polarizability: 14.720576 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol; Toluene
• Apperance: White to Off-White Solid
• Melting Point: >300°C; 100 - 103°C; 100-103 °C(lit.); 100-103°C; 94-96°C
• Hydrophobicity(logP): 0.475

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• RTECS: UV8258000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 是
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97%; ≥98.0% (AT); 95%; 95+%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C4HCl2N3O2

DETAILS

Sigma Aldrich - D69300

Packaging
25 g in poly bottle
5 g in glass bottle