Home > Compound List > Compound details
68797-61-5 molecular structure
click picture or here to close

5-bromo-4,6-dichloropyrimidine

ChemBase ID: 16304
Molecular Formular: C4HBrCl2N2
Molecular Mass: 227.87414
Monoisotopic Mass: 225.8700154
SMILES and InChIs

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

Cite this record

CBID:16304 http://www.chembase.cn/molecule-16304.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
68797-61-5
EC Number
272-305-9
MDL Number
MFCD00047379
PubChem SID
24885815
160979611
PubChem CID
111605

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4669318  LogD (pH = 7.4) 2.4669318 
Log P 2.4669318  Molar Refractivity 42.0773 cm3
Polarizability 15.68017 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77 - 81°C expand Show data source
77-81 °C expand Show data source
77-81°C expand Show data source
77-81°C expand Show data source
Hydrophobicity(logP)
1.753 expand Show data source
Storage Warning
Corrosive/Toxic/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2923 expand Show data source
UN1759 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
25-34 expand Show data source
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
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 expand Show data source
RID/ADR
UN 2923 8/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C4HBrCl2N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 684635 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle