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1049728-71-3 molecular structure
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4-bromobenzene-1,3-diamine dihydrochloride

ChemBase ID: 140856
Molecular Formular: C6H9BrCl2N2
Molecular Mass: 259.95906
Monoisotopic Mass: 257.93261566
SMILES and InChIs

SMILES:
c1cc(c(cc1N)N)Br.Cl.Cl
Canonical SMILES:
Nc1ccc(c(c1)N)Br.Cl.Cl
InChI:
InChI=1S/C6H7BrN2.2ClH/c7-5-2-1-4(8)3-6(5)9;;/h1-3H,8-9H2;2*1H
InChIKey:
ZPKHWILDPAREBE-UHFFFAOYSA-N

Cite this record

CBID:140856 http://www.chembase.cn/molecule-140856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromobenzene-1,3-diamine dihydrochloride
IUPAC Traditional name
4-bromobenzene-1,3-diamine dihydrochloride
Synonyms
4-Bromobenzene-1,3-diamine dihydrochloride
4-溴苯-1,3-二胺二盐酸盐
CAS Number
1049728-71-3
MDL Number
MFCD09265111
PubChem SID
24885404
162235094
PubChem CID
16218326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
677906 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0413475  LogD (pH = 7.4) 1.0835804 
Log P 1.0841465  Molar Refractivity 43.0816 cm3
Polarizability 15.443049 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-160 °C expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38-43 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C6H7BrN2 · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 677906 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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