HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Chloro-3-methylbenzoic acid
oro-3-methyL · 4-Chloro-3-Methyl · 4-Chloro-3-methylben · 4-CHLORO-M-TOLUIC ACID · 4-Chloro-3-toluic acid · 4-Chloro-3-methylbenzoicaci · 4-CHLORO-3-METHYLBENZOIC ACID · 3-methyl-4-chlorobenzoic acid
Identifiers & Physical Properties
| CAS No. | 7697-29-2 |
|---|---|
| Molecular formula | C8H7ClO2 |
| Average molar mass | 170.59 g/mol |
| Monoisotopic mass | 170.01345714 g/mol |
| SMILES | Cc1cc(C(=O)O)ccc1Cl |
| InChIKey | MRUKIIWRMSYKML-UHFFFAOYSA-N |
| PubChem CID | 282989 |
| EC No. | 616-415-0 |
| DTXSID | DTXSID20300473 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 37.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 158 |
| Melting point | 216 °C |
| Boiling point | 299.0±20.0 °C(Predicted) |
| Density | 1.310±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 4.04±0.10(Predicted) |
| Color | White to Light yellow to Light orange |
| BRN | 1936535 |
| InChI | InChI=1S/C8H7ClO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11) |
| InChIKey | MRUKIIWRMSYKML-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(Cl)C(C)=C1 |
| CAS DataBase Reference | 7697-29-2(CAS DataBase Reference) |
| FDA UNII | RVZ2R7F8LT |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H335-H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38-37/38-36 |
| Safety statements (S) | 26-36/37/39-36 |
| Hazard class | IRRITANT |
| Customs code | 2916399090 |
Safety & Regulations
| GHS classification | WarningH315 (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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Customs code | 2916399090 |
| Risk statements (R) | 36/37/38-37/38-36 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-36/37/39-36 |
| Hazard class | IRRITANT |
| GHS hazard statements | H335-H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
4-Chloro-3-methylbenzoic Acid is used as a reactant in the preparation of tipifarnib analogs as cancer drugs agains chagas disease.