HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-(2-Chloro-4-pyrimidinyl)benzoic acid
4-(2-Chloro-pyrimidin-4-yl)-benzoic acid · Benzoic acid, 4-(2-chloro-4-pyrimidinyl)-
Identifiers & Physical Properties
| CAS No. | 281232-89-1 |
|---|---|
| Molecular formula | C11H7ClN2O2 |
| Average molar mass | 234.64 g/mol |
| Monoisotopic mass | 234.0196052 g/mol |
| SMILES | O=C(O)c1ccc(-c2ccnc(Cl)n2)cc1 |
| InChIKey | PIFZVVITMGNVMA-UHFFFAOYSA-N |
| PubChem CID | 18617455 |
| EC No. | 111-301-2 |
| DTXSID | DTXSID001283940 |
Chemical & Physical Properties
| XLogP | 2.4 |
|---|---|
| Topological polar surface area | 63.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 254 |
| Physical state | solid |
| InChI | 1S/C11H7ClN2O2/c12-11-13-6-5-9(14-11)7-1-3-8(4-2-7)10(15)16/h1-6H,(H,15,16) |
| InChIKey | PIFZVVITMGNVMA-UHFFFAOYSA-N |
| SMILES | ClC1=NC=CC(C2=CC=C(C(O)=O)C=C2)=N1 |
| FDA UNII | RLA8V5NC92 |
| UNSPSC Code | 12352101 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H317-H319 |
| GHS precautionary statements | P261-P264-P280-P333+P313-P337+P313 |
| Water hazard class (WGK) | WGK 3 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2Skin Sens. 1 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, 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 Classes and Categories | Skin Irrit. 2 (100%) |
| Water hazard class (WGK) | WGK 3 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H317-H319 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2Skin Sens. 1 |
| GHS precautionary statements | P261-P264-P280-P333+P313-P337+P313 |