2,4-dichloro-5-iodopyrimidine

• ChemBase ID: 66678
• Molecular Formular: C4HCl2IN2
• Molecular Mass: 274.87461
• Monoisotopic Mass: 273.8561514
• SMILES: c1(nc(c(cn1)I)Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)I
• InChI: InChI=1S/C4HCl2IN2/c5-3-2(7)1-8-4(6)9-3/h1H
• InChIKey: RGJNPJRAXMSHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-iodopyrimidine
• IUPAC Traditional name: 2,4-dichloro-5-iodopyrimidine
• Synonyms: 2,4-Dichloro-5-iodopyrimidine; 2,4-Dichloro-5-iodopyrimidine; 2,4-二氯-5-碘嘧啶

Database IDs

• CAS Number: 13544-44-0
• MDL Number: MFCD01898087
• PubChem SID: 162032415
• PubChem CID: 263438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.711452
• LogD (pH = 7.4): 2.7114522
• Log P: 2.7114522
• Molar Refractivity: 47.4495 cm^3
• Polarizability: 18.110714 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-69 °C; 65-69°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Corrosive/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4HCl2IN2

DETAILS

Sigma Aldrich - 706566

Packaging
1 g in glass bottle