3-(methylthio) benzoic acid
3-(methylthio) benzoic acid structure
|
Common Name | 3-(methylthio) benzoic acid | ||
|---|---|---|---|---|
| CAS Number | 825-99-0 | Molecular Weight | 168.213 | |
| Density | 1.3±0.1 g/cm3 | Boiling Point | 321.5±25.0 °C at 760 mmHg | |
| Molecular Formula | C8H8O2S | Melting Point | 126-130ºC | |
| MSDS | Chinese USA | Flash Point | 148.2±23.2 °C | |
Summary: 3-(Methylthio)benzoic Acid (Chinese name: 3-(甲硫基)苯甲酸, CAS number: 825-99-0) is a white to very pale yellow crystalline powder. Its molecular formula is C8H8O2S and molecular weight is 168.213. For research-use only, not for medical or clinical usage.
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 3-(Methylthio)benzoic Acid |
|---|---|
| Synonym | More Synonyms |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.3±0.1 g/cm3 |
|---|---|
| Boiling Point | 321.5±25.0 °C at 760 mmHg |
| Melting Point | 126-130ºC |
| Molecular Formula | C8H8O2S |
| Molecular Weight | 168.213 |
| Flash Point | 148.2±23.2 °C |
| Exact Mass | 168.024506 |
| PSA | 62.60000 |
| LogP | 2.46 |
| Vapour Pressure | 0.0±0.7 mmHg at 25°C |
| Index of Refraction | 1.613 |
| InChIKey | PZGADOOBMVLBJE-UHFFFAOYSA-N |
| SMILES | CSc1cccc(C(=O)O)c1 |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Personal Protective Equipment | Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter |
|---|---|
| Hazard Codes | Xn |
| RIDADR | NONH for all modes of transport |
| WGK Germany | 3 |
| HS Code | 2930909090 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 10 | |
|---|---|
| DownStream 9 | |
CAS#:90721-40-7
CAS#:99-05-8
CAS#:77-78-1
CAS#:124-38-9
CAS#:33733-73-2
CAS#:73771-35-4
CAS#:140-89-6
CAS#:4025-64-3
CAS#:1227-49-2
CAS#:65052-48-4
CAS#:33963-58-5
CAS#:1442-02-0
CAS#:5345-27-7
CAS#:67031-95-2
CAS#:67031-96-3
CAS#:83794-86-9
CAS#:59083-33-9This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2930909090 |
|---|---|
| Summary | 2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0% |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
|
Name: NCI human tumor cell line growth inhibition assay. Data for the MCF7 Non-Small Cell L...
Source: DTP/NCI
Target: N/A
External Id: MCF7_OneDose
|
|
Name: NCI human tumor cell line growth inhibition assay. Data for the IGROV1 Non-Small Cell...
Source: DTP/NCI
Target: N/A
External Id: IGROV1_OneDose
|
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 3-methylsulfanylbenzoic acid |
| MFCD00156993 |
| 3-(Methylsulfanyl)benzoic acid |
| 3-(methylthio) benzoic acid |
| 3-(Methylthio)benzoicacid |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What English synonyms does 3-(Methylthio)benzoic Acid have? |
| A: English synonyms of 3-(Methylthio)benzoic Acid: 3-methylsulfanylbenzoic acid, MFCD00156993, 3-(Methylsulfanyl)benzoic acid, 3-(methylthio) benzoic acid, 3-(Methylthio)benzoicacid. |
| Q: What is the LogP of 3-(Methylthio)benzoic Acid? |
| A: LogP of 3-(Methylthio)benzoic Acid is 2.46. |
| Q: What is the InChIKey of 3-(Methylthio)benzoic Acid? |
| A: InChIKey of 3-(Methylthio)benzoic Acid is PZGADOOBMVLBJE-UHFFFAOYSA-N. |
| Q: What is the molecular weight of 3-(Methylthio)benzoic Acid? |
| A: Molecular weight of 3-(Methylthio)benzoic Acid is 168.213. |
| Q: What is the molecular formula of 3-(Methylthio)benzoic Acid? |
| A: Molecular formula of 3-(Methylthio)benzoic Acid is C8H8O2S. |
| Q: What are the upstream materials of 3-(Methylthio)benzoic Acid? |
| A: Related upstream materials(CAS) of 3-(Methylthio)benzoic Acid: 90721-40-7;99-05-8;77-78-1;124-38-9;33733-73-2;73771-35-4;140-89-6;4025-64-3;1227-49-2;65052-48-4. |
| Q: What are the downstream products of 3-(Methylthio)benzoic Acid? |
| A: Related downstream products(CAS) of 3-(Methylthio)benzoic Acid: 33963-58-5;1442-02-0;5345-27-7;73771-35-4;67031-95-2;67031-96-3;83794-86-9;90721-40-7;59083-33-9. |
| Q: What is the boiling point of 3-(Methylthio)benzoic Acid? |
| A: Boiling point of 3-(Methylthio)benzoic Acid is 321.5±25.0 °C at 760 mmHg. |
| Q: What is the English name of 3-(Methylthio)benzoic Acid? |
| A: The English name of 3-(Methylthio)benzoic Acid is 3-(Methylthio)benzoic Acid. |
| Q: What is the CAS number of 3-(Methylthio)benzoic Acid? |
| A: CAS number of 3-(Methylthio)benzoic Acid is 825-99-0. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| Dayang Chem (Hangzhou) Co., Ltd. |