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1053659-26-9 molecular structure
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2-(2-bromophenyl)-1H-1,3-benzodiazole-5-carboxylic acid

ChemBase ID: 141653
Molecular Formular: C14H9BrN2O2
Molecular Mass: 317.13746
Monoisotopic Mass: 315.98473954
SMILES and InChIs

SMILES:
c1ccc(c(c1)c1[nH]c2ccc(cc2n1)C(=O)O)Br
Canonical SMILES:
Brc1ccccc1c1nc2c([nH]1)ccc(c2)C(=O)O
InChI:
InChI=1S/C14H9BrN2O2/c15-10-4-2-1-3-9(10)13-16-11-6-5-8(14(18)19)7-12(11)17-13/h1-7H,(H,16,17)(H,18,19)
InChIKey:
VDQXOCQBIBFAIF-UHFFFAOYSA-N

Cite this record

CBID:141653 http://www.chembase.cn/molecule-141653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-bromophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
IUPAC Traditional name
2-(2-bromophenyl)-1H-1,3-benzodiazole-5-carboxylic acid
Synonyms
2-(2-Bromophenyl)-1H-benzoimidazole-5-carboxylic acid
2-(2-Bromophenyl)benzimidazole-5-carboxylic acid
2-(2-溴苯基)-1H-苯并咪唑-5-羧酸
CAS Number
1053659-26-9
MDL Number
MFCD11656167
PubChem SID
162235887
PubChem CID
43349242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43349242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1453707  H Acceptors
H Donor LogD (pH = 5.5) 1.9180582 
LogD (pH = 7.4) 0.49266675  Log P 2.3303115 
Molar Refractivity 84.9491 cm3 Polarizability 29.943396 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
271-283 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37-60 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
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C14H9BrN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 701270 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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