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175205-85-3 molecular structure
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3,5-dibromobenzamide

ChemBase ID: 90642
Molecular Formular: C7H5Br2NO
Molecular Mass: 278.9287
Monoisotopic Mass: 276.87378779
SMILES and InChIs

SMILES:
Brc1cc(cc(c1)C(=O)N)Br
Canonical SMILES:
NC(=O)c1cc(Br)cc(c1)Br
InChI:
InChI=1S/C7H5Br2NO/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H2,10,11)
InChIKey:
IOFGMNBDIDEBIQ-UHFFFAOYSA-N

Cite this record

CBID:90642 http://www.chembase.cn/molecule-90642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dibromobenzamide
IUPAC Traditional name
3,5-dibromobenzamide
Synonyms
3,5-Dibromobenzamide 98%
3,5-dibromobenzamide
3,5-Dibromobenzamide
3,5-二溴苯甲酰胺
CAS Number
175205-85-3
MDL Number
MFCD00178771
PubChem SID
162077421
24885559
PubChem CID
2735937

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.86785  H Acceptors
H Donor LogD (pH = 5.5) 2.3613908 
LogD (pH = 7.4) 2.3613915  Log P 2.3613913 
Molar Refractivity 50.382 cm3 Polarizability 19.162283 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180-184°C expand Show data source
187-190°C expand Show data source
187-191 °C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 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
Danger expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C7H5Br2NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680389 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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