5-bromo-4,6-dichloropyrimidine

• ChemBase ID: 16304
• Molecular Formular: C4HBrCl2N2
• Molecular Mass: 227.87414
• Monoisotopic Mass: 225.8700154
• SMILES: c1nc(c(c(n1)Cl)Br)Cl
• Canonical SMILES: Clc1ncnc(c1Br)Cl
• InChI: InChI=1S/C4HBrCl2N2/c5-2-3(6)8-1-9-4(2)7/h1H
• InChIKey: BKLHHTTZTSYHBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,6-dichloropyrimidine
• IUPAC Traditional name: 5-bromo-4,6-dichloropyrimidine
• Synonyms: 5-Bromo-4,6-dichloropyrimidine; 5-Bromo-4,6-dichloropyrimidine; 5-溴-4,6-二氯嘧啶

Database IDs

• CAS Number: 68797-61-5
• EC Number: 272-305-9
• MDL Number: MFCD00047379
• PubChem SID: 24885815; 160979611
• PubChem CID: 111605

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4669318
• LogD (pH = 7.4): 2.4669318
• Log P: 2.4669318
• Molar Refractivity: 42.0773 cm^3
• Polarizability: 15.68017 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 81°C; 77-81 °C; 77-81°C; 77-81°C
• Hydrophobicity(logP): 1.753

Safety Information

• Storage Warning: Corrosive/Toxic/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2923; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 25-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4HBrCl2N2

DETAILS

Sigma Aldrich - 684635

Packaging
1 g in glass bottle