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608-30-0 molecular structure
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2,6-dibromoaniline

ChemBase ID: 79638
Molecular Formular: C6H5Br2N
Molecular Mass: 250.9186
Monoisotopic Mass: 248.87887317
SMILES and InChIs

SMILES:
Nc1c(cccc1Br)Br
Canonical SMILES:
Brc1cccc(c1N)Br
InChI:
InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2
InChIKey:
XIRRDAWDNHRRLB-UHFFFAOYSA-N

Cite this record

CBID:79638 http://www.chembase.cn/molecule-79638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dibromoaniline
IUPAC Traditional name
2,6-dibromoaniline
Synonyms
2,6-Dibromoaniline
2,6-Dibromoaniline
2,6-二溴苯胺
CAS Number
608-30-0
EC Number
210-158-4
MDL Number
MFCD00007638
Beilstein Number
2207094
PubChem SID
24860625
162044401
24893789
PubChem CID
69098

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.37949  H Acceptors
H Donor LogD (pH = 5.5) 2.6816478 
LogD (pH = 7.4) 2.6818228  Log P 2.6818252 
Molar Refractivity 46.004 cm3 Polarizability 17.362457 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
79-83°C expand Show data source
79-83°C expand Show data source
80 - 82°C expand Show data source
80-82 °C(lit.) expand Show data source
80-83 °C expand Show data source
Boiling Point
262-264 °C(lit.) expand Show data source
262-264°C expand Show data source
262-264°C expand Show data source
Hydrophobicity(logP)
3.069 expand Show data source
Storage Warning
Toxic/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319-H335 expand Show data source
H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
Br2C6H3NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D38804 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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