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15788-16-6 molecular structure
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1H-1,3-benzodiazole-6-carboxylic acid

ChemBase ID: 36707
Molecular Formular: C8H6N2O2
Molecular Mass: 162.14544
Monoisotopic Mass: 162.04292744
SMILES and InChIs

SMILES:
c1c(cc2c(c1)nc[nH]2)C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)[nH]cn2
InChI:
InChI=1S/C8H6N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)
InChIKey:
COYPLDIXZODDDL-UHFFFAOYSA-N

Cite this record

CBID:36707 http://www.chembase.cn/molecule-36707.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,3-benzodiazole-6-carboxylic acid
1H-1,3-benzodiazole-5-carboxylic acid
IUPAC Traditional name
3H-1,3-benzodiazole-5-carboxylic acid
1H-1,3-benzodiazole-5-carboxylic acid
Synonyms
1H-Benzimidazole-6-carboxylic Acid
5-Benzimidazolecarboxylic Acid
3H-Benzimidazole-5-carboxylic Acid
3H-Benzo[d]imidazole-5-carboxylic Acid
5-Carboxybenzimidazole
Benzimidazole-6-carboxylic Acid
Benzimidazole-5-carboxylic acid
1H-Benzo[d]imidazole-6-carboxylic acid
1H-Benzimidazole-6-carboxylic acid
5-Carboxy-1H-benzimidazole
1H-Benzimidazole-5-carboxylic acid
1H-benzo[d]imidazole-5-carboxylic acid
5-Benzimidazolecarboxylic acid
苯并咪唑-5-羧酸
1H-苯并咪唑-5-羧酸
CAS Number
15788-16-6
MDL Number
MFCD03225617
MFCD00011555
Beilstein Number
5686
PubChem SID
24857875
161000014
PubChem CID
459456

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1411207  H Acceptors
H Donor LogD (pH = 5.5) -0.34199992 
LogD (pH = 7.4) -1.5537196  Log P -0.238399 
Molar Refractivity 42.2247 cm3 Polarizability 16.97081 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)
Solubility
DMSO expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
>300°C expand Show data source
>300°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
false expand Show data source
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
96% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H6N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 296783 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - B197020 external link
A benzimidazole derivative that exhibits corrosion inhibiting properties against strong acids.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Popova, A., Bull. Electrochem., 23, 137 (2007)
  • • Popova, A., et al.: Corros. Sci., 46, 1333 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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