2-Benzimidazolecarboxylic acid
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Basic information
- CAS
2849-93-6- Standard SMILES
O=C(O)c1nc2ccccc2[nH]1- InChIKey
RHXSYTACTOMVLJ-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2
- Average molar mass
- 162.15 g/mol
- Monoisotopic mass
- 162.04292743
Overview
1H-benzimidazole-2-carboxylic acid is a benzimidazolecarboxylic acid.
Names & identifiers
- Preferred name
- 2-Benzimidazolecarboxylic acid
- IUPAC
- 1H-benzimidazole-2-carboxylic acid
- English name
- 2-Benzimidazolecarboxylic acid
- Molecular formula
- C8H6N2O2
- Molecular weight
- 162.15
Names & synonyms
1H-Benzimidazole-2-carboxylic acid2849-93-62-Benzimidazolecarboxylic acid1H-1,3-benzodiazole-2-carboxylic acid2-Carboxybenzimidazole1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACIDDTXSID50283447NSC-31597NSC-68183CHEBI:46117BENZO(D)IMIDAZOLE-2-CARBOXYLIC ACIDRefChem:465530
Show more names
TRMVITAS-BB TBB000613CHEMBRDG-BB 44002912-Carboxy-1H-benzimidazole1H-benzimidazole-2-formic acid
DTXCID30234598674-586-71H-benzo[d]imidazole-2-carboxylic acidBenzimidazole-2-carboxylic acidBenzoimidazole-2-carboxylic acidMFCD00721565fuberidazole TP1H-Benzimidazole-2-carboxylicacid
Database identifiers
- CAS
2849-93-6- PubChem CID
- 233240
- DTXSID
DTXSID50283447- ChEBI
CHEBI:46117- UNII
- C59S3E32RV
- EC Number
- 674-586-7
- Nikkaji
- J739.871I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 195
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Physicochemical properties
- Melting point
- 176 · 176-180°C
- Boiling point
- 444 · 444.0±28.0 °C(Predicted)
- Density
- 1.506 · 1.506±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 1.44 · 1.44±0.30(Predicted)
- form
- powder
- color
- Faint yellow
- InChI
- 1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)
- InChIKey
- RHXSYTACTOMVLJ-UHFFFAOYSA-N
- SMILES
- OC(=O)c1nc2ccccc2[nH]1
- CAS DataBase Reference
- 2849 · 2849-93-6(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.2%)
Safety data
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 36/37/38-41-37/38-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 1H-benzimidazole-2-carboxylic acid is a benzimidazolecarboxylic acid.
Related reactions
66 records
Compound notes
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