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Molecule
ID:80551
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₇H₅BrN₂
Molecular Mass
197.032
Exact Mass
195.96361017
Charge
0
InChI
InChI=1S/C7H5BrN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
InChIKey
PHPYXVIHDRDPDI-UHFFFAOYSA-N
Canonic Smiles
Brc1nc2c([nH]1)cccc2
Isomeric Smiles
[nH]1c2ccccc2nc1Br
Calculated Properties
JChem
Acid pKa
9.969113
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3182952
LogD (pH = 7.4)
2.3224783
Log P
2.3235712
Molar Refractivity
42.5933
Polarizability
17.46953
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
Synonyms
•
IUPAC name
•
IUPAC Traditional name
Registration numbers
•
PubChem SID
•
PubChem CID
•
CAS Number
•
MDL Number
Properties
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
•
TRC
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Maybridge
CC09010
Sigma Aldrich
703826
TRC
B680175
Bide Pharmatech
BD71467
Alfa Aesar
H26183
A&J Pharmtech
AJA-O10857
Apollo Scientific
OR23118
Academic Data
PubChem
2776281
Names and Identifiers
Synonyms
2-Bromobenzimidazole
2-Bromo-1H-benzimidazole
2-Bromo-1H-benzimidazole
2-Bromo-1H-benzo[d]imidazole
2-溴-1H-苯并咪唑
2-溴-1H-苯并[d]咪唑
2-Bromobenzimidazole
2-Bromobenzimidazole
2-溴苯并咪唑
IUPAC name
2-bromo-1H-1,3-benzodiazole
IUPAC Traditional name
2-bromo-1H-1,3-benzodiazole
Registration numbers
PubChem SID
162067671
PubChem CID
2776281
CAS Number
54624-57-6
MDL Number
MFCD00160009
Molecule Details
Sigma Aldrich
703826
Packaging
1 g in glass bottle
TRC
B680175
2-Bromo-1H-benzimidazole is a 2-bromo substituted benzimidazole used in the preparation of benzimidazole nucleosides as antiviral agents.
Bioactivity
PubChem BioAssay
Properties
•
Physical Property
•
Safety Information
•
Product Information
Properties
Physical Property
Melting Point
200-208°C
来源
191-196 °C
Source
>300°C (dec.)
Source
195-201°C
Source
Solubility
DMSO
Source
Methanol
Source
Apperance
White to Off-White Solid
Source
Safety Information
Irritant/Light Sensitive/Store under Argon
Source
H302
-
H315
-
H318
-
H335
Source
H315
-
H319
-
H335
Product Information
97%
Source
98%
Source
99%
Source
96%
Source
C7H5BrN2
Source
Download link
Source
References
PubChem Literature
From Data Sources
•
Budow, S. et al.: ARKIVOC, 2009, 225 (2008)
Source
GHS Signal Word
Danger
Source
MSDS Link
Download link
Source
Download link
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P280G-
P305+P351+P338
Source
Safety Statements
26
-
39
Source
26
-
37
Source
GHS Pictograms
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Source
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
European Hazard Symbols
Harmful (Xn)
Source
Irritant (Xi)
Risk Statements
22
-
37/38
-
41
Source
36/37/38
Source
German water hazard class
3
Source
Storage Condition
Refrigerator
Source
TSCA Listed
否
Source
Storage Warning
GHS Hazard statements
Purity
Empirical Formula (Hill Notation)
Certificate of Analysis
来源
Source