HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Isopropoxybenzoic acid
NSC 16646 · NSC 83240 · AKOS BB-8630 · AKOS BBB/275 · AKOS B000069 · Fustic extract · ASISCHEM T31128 · AKOS BBS-00002792
Identifiers & Physical Properties
| CAS No. | 13205-46-4 |
|---|---|
| Molecular formula | C10H12O3 |
| Average molar mass | 180.2 g/mol |
| Monoisotopic mass | 180.07864424 g/mol |
| SMILES | CC(C)Oc1ccc(C(=O)O)cc1 |
| InChIKey | ZVERWTXKKWSSHH-UHFFFAOYSA-N |
| PubChem CID | 72972 |
| ChEMBL | CHEMBL1490033 |
| EC No. | 236-169-4 |
| DTXSID | DTXSID20157323 |
Chemical & Physical Properties
| XLogP | 2.8 |
|---|---|
| Topological polar surface area | 46.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 169 |
| Melting point | 164-167 °C (lit.) |
| Boiling point | 297℃ |
| Density | 1.130 |
| Refractive index | 1.5160 (estimate) |
| Flash point | 116℃ |
| Storage conditions | Store below +30°C. |
| pKa (acidity coefficient) | pK1:4.68 (20°C) |
| Physical state | powder to crystal |
| Color | White to Almost white |
| Solubility | Insoluble in water. |
| InChI | 1S/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12) |
| InChIKey | ZVERWTXKKWSSHH-UHFFFAOYSA-N |
| SMILES | CC(C)Oc1ccc(cc1)C(O)=O |
| CAS DataBase Reference | 13205-46-4(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H335-H315-H319 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 24/25 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANT |
| Customs code | 29189900 |
| Storage class | 13 - Non Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | Benzoic acid, 4-(1-methylethoxy)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (85.7%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 29189900 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 24/25 |
| Hazard class | IRRITANT |
| Storage class | 13 - Non Combustible Solids |
| GHS hazard statements | H335-H315-H319 |
| GHS precautionary statements | P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
Applications & Uses
Uses
4-Isopropoxybenzoic acid is used to prepare 5-(4-isopropoxyphenyl)-N-phenyl-1,3,4-thiadiazol-2-amine by reacting with N-phenylhydrazinecarbothioamide in the presence of phosphorusoxychloride.