4-(1-Methyl-1H-imidazol-2-yl)-benzoic acid
Basic information
- CAS
175153-08-9- Standard SMILES
Cn1ccnc1-c1ccc(C(=O)O)cc1- InChIKey
RZCAYGJPJOLSMT-UHFFFAOYSA-N- Molecular formula
- C11H10N2O2
- Average molar mass
- 202.21 g/mol
- Monoisotopic mass
- 202.07422757
Names & identifiers
- Preferred name
- 4-(1-Methyl-1H-imidazol-2-yl)-benzoic acid
- IUPAC
- 4-(1-methylimidazol-2-yl)benzoic acid
- English name
- Benzoic acid, 4-(1-methyl-1H-imidazol-2-yl)-
- Molecular formula
- C11H10N2O2
- Molecular weight
- 202.21
Names & synonyms
175153-08-9RefChem:5103374-(1-Methyl-1H-imidazol-2-yl)-benzoic acid111-391-34-(1-methyl-1H-imidazol-2-yl)benzoic acidAKOS0041178384-(1-methyl-1H-imidazol-2-yl)benzoicacidEN300-745488Benzoic acid, 4-(1-methyl-1H-imidazol-2-yl)-
Database identifiers
- CAS
175153-08-9- PubChem CID
- 23009409
- EC Number
- 111-391-3
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Boiling point
- 424.3 · 424.3±47.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 3.37 · 3.37±0.10(Predicted)
- form
- solid
- InChI
- 1S/C11H10N2O2/c1-13-7-6-12-10(13)8-2-4-9(5-3-8)11(14)15/h2-7H,1H3,(H,14,15)
- InChIKey
- RZCAYGJPJOLSMT-UHFFFAOYSA-N
- SMILES
- O=C(O)C1=CC=C(C=C1)C2=NC=CN2C
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H410
- Precautionary statements
- 264 · P264-P273-P280-P337+P313-P391
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P273-P280-P337+P313-P391
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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