2,4-dichloro-5-nitropyrimidine

• ChemBase ID: 19164
• Molecular Formular: C4HCl2N3O2
• Molecular Mass: 193.97564
• Monoisotopic Mass: 192.94458165
• SMILES: c1(nc(c(cn1)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C4HCl2N3O2/c5-3-2(9(10)11)1-7-4(6)8-3/h1H
• InChIKey: INUSQTPGSHFGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-nitropyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-nitropyrimidine
• Synonyms: 2,4-Dichloro-5-nitropyrimidine; 2,4-Dichloro-5-nitro-pyrimidine; 2,4-Dichloro-5-nitropyrimidine; 2,4-二氯-5-硝基嘧啶

Database IDs

• CAS Number: 49845-33-2
• MDL Number: MFCD00127867
• PubChem SID: 24884345; 160982471
• PubChem CID: 521266

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7224919
• LogD (pH = 7.4): 1.7224919
• Log P: 1.7224919
• Molar Refractivity: 40.4075 cm^3
• Polarizability: 14.748448 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol; Toluene
• Apperance: Yellow Solid
• Melting Point: 26-27°C; 28 - 32°C; 28-32 °C; 28-32°C; 28-32°C
• Boiling Point: 0.9 °C/0.5 mmHg; 0.9°C/0.5mm; 83-88°C/0.5mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Hydrophobicity(logP): 0.757

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT, LACHRYMATOR, AVOID SKIN CONTACT; Irritant/Moisture Sensitive/Store under Argon
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4HCl2N3O2

DETAILS

Sigma Aldrich - 658340

Application
Intermediate in a solid-phase synthesis of diaminopurines.1
Packaging
1, 10, 50 g in glass bottle