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4001-73-4 molecular structure
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2-bromobenzamide

ChemBase ID: 84024
Molecular Formular: C7H6BrNO
Molecular Mass: 200.03264
Monoisotopic Mass: 198.96327582
SMILES and InChIs

SMILES:
O=C(c1c(cccc1)Br)N
Canonical SMILES:
NC(=O)c1ccccc1Br
InChI:
InChI=1S/C7H6BrNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
InChIKey:
NHNAEZDWNCRWRW-UHFFFAOYSA-N

Cite this record

CBID:84024 http://www.chembase.cn/molecule-84024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromobenzamide
IUPAC Traditional name
2-bromobenzamide
Synonyms
2-Bromobenzamide
2-Bromobenzamide
2-溴苯甲酰胺
CAS Number
4001-73-4
EC Number
223-650-9
MDL Number
MFCD00007969
PubChem SID
162071140
24851447
PubChem CID
77616

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.149588  H Acceptors
H Donor LogD (pH = 5.5) 1.5926385 
LogD (pH = 7.4) 1.5926394  Log P 1.5926387 
Molar Refractivity 42.7592 cm3 Polarizability 16.049114 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
160-162 °C(lit.) expand Show data source
160-162°C expand Show data source
160-162°C expand Show data source
Storage Warning
Irritant 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
26-37 expand Show data source
26-37/39 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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H4CONH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 190594 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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