Basic information
- Standard SMILES
O=C(O)c1ccc2nc[nH]c2c1- InChIKey
COYPLDIXZODDDL-UHFFFAOYSA-N- Molecular formula
- C8H6N2O2
- Average molar mass
- 162.15 g/mol
- Monoisotopic mass
- 162.04292743
Overview
structure in first source
Names & identifiers
- Preferred name
- 5-Benzimidazolecarboxylic acid
- IUPAC
- 3H-benzimidazole-5-carboxylic acid
- English name
- 1H-Benzimidazole-5-carboxylic acid
- Molecular formula
- C8H6N2O2
- Molecular weight
- 162.15
Names & synonyms
5-Benzimidazolecarboxylic acid5-Benzimidazole carboxylic acidRefChem:43796215788-16-61H-Benzimidazole-5-carboxylic acid1H-benzo[d]imidazole-5-carboxylic acid1H-benzimidazole-6-carboxylic acidBenzimidazole-5-carboxylic acid3H-benzimidazole-5-carboxylic acidMFCD000115553H-benzo[d]imidazole-5-carboxylic acid1H-1,3-Benzodiazole-5-Carboxylic Acid
Show more names
1H-Benzo[d]iMidazole-6-carboxylic acid5-BenziMidazolecarboxylic Acid , 97.0%(T)AURORA 9842AKOS BBS-00000435BenziMidazole-5-acidOTAVA-BB BB70142116305-CARBOXYBENZIMIDAZOLE4-caboxylic benzimidazole
1H-1,3-benzodiazole-6-carboxylic acid1H-Benzimadazole-5-carboxylic acidSCHEMBL59461H-BENZOIMIDAZOLE-6-CARBOXYLIC ACIDCHEMBL1774061COYPLDIXZODDDL-UHFFFAOYSA-3H-benzoimidazole-5-carboxylic acid3H-benzo[d]imidazole-5-carboxylicacid
Database identifiers
- CAS
15788-16-6- PubChem CID
- 459456
- DTXSID
DTXSID70332648- ChEMBL
CHEMBL1774061- EC Number
- 605-112-9
- Nikkaji
- J266.784C
Properties
Computed structural properties
- XLogP
- 1.3
- 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
Physicochemical properties
- Melting point
- 300 °C · >300 °C (lit.)
- Boiling point
- 288.82 °C · 288.82°C (rough estimate)
- Density
- 1.3264 · 1.3264 (rough estimate)
- refractive index
- 1.577 · 1.5770 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- form
- Powder
- pka
- 3.1 · 3.10±0.30(Predicted)
- color
- Green-gray to gray-brown
- BRN
- 5686 · 5686
- 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
- SMILES
- C1NC2=CC(C(O)=O)=CC=C2N=1
- CAS DataBase Reference
- 15788 · 15788-16-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesA benzimidazole derivative that exhibits corrosion inhibiting properties against strong acids.
Uses5-Benzimidazolecarboxylic acid has been used in the preparation of:1H-benzoimidazole-5-carboxylic acid benzotriazol-1-yl esterpiperidin-1-yl(1-m-tolyl-1H-benzo[d]imidazol-5-yl)methanone
General DescriptionDrug-specific monoclonal antibodies were produced against the very small drug hapten, 5-benzimidazolecarboxylic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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