HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Isothiocyanatobenzoic acid
RARECHEM AL BO 0440 · 4-isothiocyanatobenzoate · 4-isothiocyanatobenzoicaci · 4-Carboxyphenyl isothiocyate · 4-ISOTHIOCYANATOBENZOIC ACID · P-ISOTHIOCYANATOBENZOIC ACID · 4-Carboxyphenyl isothiocyanate · Benzoic acid, 4-isothiocyanato-
Identifiers & Physical Properties
| CAS No. | 2131-62-6 |
|---|---|
| Molecular formula | C8H5NO2S |
| Average molar mass | 179.2 g/mol |
| Monoisotopic mass | 179.0040994 g/mol |
| SMILES | O=C(O)c1ccc(N=C=S)cc1 |
| InChIKey | RBEFRYQKJYMLCC-UHFFFAOYSA-N |
| PubChem CID | 242946 |
| ChEMBL | CHEMBL6141951 |
| ChEBI | CHEBI:64464 |
| EC No. | 671-008-5 |
| DTXSID | DTXSID90175579 |
Chemical & Physical Properties
| XLogP | 3.5 |
|---|---|
| Topological polar surface area | 81.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 2 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 215 |
| LogP (partition coefficient) | 2.44 |
| Melting point | 220 °C |
| Boiling point | 361.6±25.0 °C(Predicted) |
| Density | 1.27 |
| Refractive index | 1.6370 (estimate) |
| Flash point | 173℃ |
| Storage conditions | Keep Cold |
| pKa (acidity coefficient) | 3.82±0.10(Predicted) |
| Solubility | 19mg/L(25 ºC) |
| CAS DataBase Reference | 2131-62-6(CAS DataBase Reference) |
| FDA UNII | G83CC6APM6 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H312-H332 |
| GHS precautionary statements | P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501 |
| Hazard symbols | Xn,T |
| Risk statements (R) | 36/37/38-20/21/22 |
| Safety statements (S) | 36/37/39-26 |
| UN transport number | 2811 |
| Hazard class | KEEP COLD, LACHRYMATOR, TOXIC |
| Customs code | 29309090 |
Safety & Regulations
| GHS classification | DangerH302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (66.7%) |
| UN transport number | 2811 |
| Customs code | 29309090 |
| Risk statements (R) | 36/37/38-20/21/22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xn,T |
| Safety statements (S) | 36/37/39-26 |
| Hazard class | KEEP COLD, LACHRYMATOR, TOXIC |
| GHS hazard statements | H302-H312-H332 |
| GHS precautionary statements | P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501 |
Applications & Uses
Uses
4-Carboxyphenyl isothiocyanate is a novel H2S-donor that promotes cardioprotective effects against ischemia/reperfusion injury through the activation of mitoKATP channels and reduction of oxidative stress.