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16076-27-0 molecular structure
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2-bromo-4,5-dichloro-1H-imidazole

ChemBase ID: 88570
Molecular Formular: C3HBrCl2N2
Molecular Mass: 215.86344
Monoisotopic Mass: 213.8700154
SMILES and InChIs

SMILES:
n1c([nH]c(c1Cl)Cl)Br
Canonical SMILES:
Brc1[nH]c(c(n1)Cl)Cl
InChI:
InChI=1S/C3HBrCl2N2/c4-3-7-1(5)2(6)8-3/h(H,7,8)
InChIKey:
SULQOTGFPPFUMG-UHFFFAOYSA-N

Cite this record

CBID:88570 http://www.chembase.cn/molecule-88570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4,5-dichloro-1H-imidazole
IUPAC Traditional name
2-bromo-4,5-dichloro-1H-imidazole
2-bromo-4,5-dichloro-3H-imidazole
Synonyms
2-Bromo-4,5-dichloro-1H-imidazole
2-Bromo-4,5-dichloroimidazole
2-溴-4,5-二氯咪唑
CAS Number
16076-27-0
MDL Number
MFCD00067894
Beilstein Number
606732
PubChem SID
24879054
162075496
PubChem CID
99484

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3382416  H Acceptors
H Donor LogD (pH = 5.5) 2.0566187 
LogD (pH = 7.4) 1.7864978  Log P 2.0621202 
Molar Refractivity 37.3096 cm3 Polarizability 14.398384 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
215-216°C expand Show data source
223 °C (dec.)(lit.) expand Show data source
ca 215°C dec. expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
NI3517500 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C3HBrCl2N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 548723 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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