p-Toluenesulfonylacetic acid
p-Toluenesulfonylacetic acid structure
|
Common Name | p-Toluenesulfonylacetic acid | ||
|---|---|---|---|---|
| CAS Number | 3937-96-0 | Molecular Weight | 214.23800 | |
| Density | 1.35 g/cm3 | Boiling Point | 450.4ºC at 760 mmHg | |
| Molecular Formula | C9H10O4S | Melting Point | 117 °C | |
| MSDS | N/A | Flash Point | N/A | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 4-toluenesulfonylacetic 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 | 1.35 g/cm3 |
|---|---|
| Boiling Point | 450.4ºC at 760 mmHg |
| Melting Point | 117 °C |
| Molecular Formula | C9H10O4S |
| Molecular Weight | 214.23800 |
| Exact Mass | 214.03000 |
| PSA | 79.82000 |
| LogP | 1.93410 |
| InChIKey | AQDHXMBUTDLAMD-UHFFFAOYSA-N |
| SMILES | Cc1ccc(S(=O)(=O)CC(=O)O)cc1 |
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.
| Hazard Codes | Xi |
|---|---|
| Risk Phrases | R36/37/38 |
| Safety Phrases | S26-S36/37/39 |
| HS Code | 2916399090 |
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 9 | |
|---|---|
| DownStream 7 | |
CAS#:3996-29-0
CAS#:50397-64-3
CAS#:106-45-6
CAS#:99766-14-0
CAS#:824-79-3
CAS#:79-11-8
CAS#:657-84-1
CAS#:79-08-3
CAS#:14752-66-0
CAS#:3185-99-7![2-[bis(2-hydroxyethyl)amino]ethanol,2-(4-methylphenyl)sulfonylacetic acid structure](https://image.chemsrc.com/caspic/389/102582-89-8.png)
CAS#:102582-89-8![Benzene,1-[(dichloromethyl)sulfonyl]-4-methyl structure](https://image.chemsrc.com/caspic/346/31540-75-7.png)
CAS#:31540-75-7
CAS#:92375-21-8![2-bromo-2-[(4-methylphenyl)sulphonyl]acetamide structure](https://image.chemsrc.com/caspic/184/55490-03-4.png)
CAS#:55490-03-4![Benzene,1-[(bromomethyl)sulfonyl]-4-methyl structure](https://image.chemsrc.com/caspic/005/37891-95-5.png)
CAS#:37891-95-5This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2916399090 |
|---|---|
| Summary | 2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0% |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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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
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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
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Name: Cell-based high throughput primary assay to identify activators of GPR151
Source: The Scripps Research Institute Molecular Screening Center
Target: RecName: Full=G-protein coupled receptor 151; AltName: Full=G-protein coupled receptor PGR7; AltName: Full=GPCR-2037; AltName: Full=Galanin receptor 4; AltName: Full=Galanin-receptor-like protein; Short=GalRL
External Id: GPR151_PHUNTER_AG_LUMI_1536_1X%ACT
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Name: AlphaScreen-based biochemical high throughput primary assay to identify activators of...
Source: The Scripps Research Institute Molecular Screening Center
Target: N/A
External Id: FBW7_ACT_ALPHA_1536_1X%ACT PRUN
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Name: AlphaScreen-based biochemical high throughput primary assay to identify inhibitors of...
Source: The Scripps Research Institute Molecular Screening Center
External Id: MITF_INH_Alpha_1536_1X%INH PRUN
|
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| MFCD00021764 |
| 2-(4-methylphenyl)sulfonylacetic acid |
| EINECS 223-518-0 |
| 2-(p-Toluenesulfonyl)acetic Acid |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the CAS number of 4-toluenesulfonylacetic acid? |
| A: CAS number of 4-toluenesulfonylacetic acid is 3937-96-0. |
| Q: What English synonyms does 4-toluenesulfonylacetic acid have? |
| A: English synonyms of 4-toluenesulfonylacetic acid: MFCD00021764, 2-(4-methylphenyl)sulfonylacetic acid, EINECS 223-518-0, 2-(p-Toluenesulfonyl)acetic Acid. |
| Q: What is the molecular formula of 4-toluenesulfonylacetic acid? |
| A: Molecular formula of 4-toluenesulfonylacetic acid is C9H10O4S. |
| Q: What is the SMILES notation of 4-toluenesulfonylacetic acid? |
| A: SMILES notation of 4-toluenesulfonylacetic acid is Cc1ccc(S(=O)(=O)CC(=O)O)cc1. |
| Q: What is the LogP of 4-toluenesulfonylacetic acid? |
| A: LogP of 4-toluenesulfonylacetic acid is 1.93410. |
| Q: What is the InChIKey of 4-toluenesulfonylacetic acid? |
| A: InChIKey of 4-toluenesulfonylacetic acid is AQDHXMBUTDLAMD-UHFFFAOYSA-N. |
| Q: What is the polar surface area (PSA) of 4-toluenesulfonylacetic acid? |
| A: Polar surface area (PSA) of 4-toluenesulfonylacetic acid is 79.82000. |
| Q: What is the English name of 4-toluenesulfonylacetic acid? |
| A: The English name of 4-toluenesulfonylacetic acid is 4-toluenesulfonylacetic acid. |
| Q: What is the melting point of 4-toluenesulfonylacetic acid? |
| A: Melting point of 4-toluenesulfonylacetic acid is 117 °C. |
| Q: What are the upstream materials of 4-toluenesulfonylacetic acid? |
| A: Related upstream materials(CAS) of 4-toluenesulfonylacetic acid: 3996-29-0;50397-64-3;106-45-6;99766-14-0;824-79-3;79-11-8;657-84-1;79-08-3;14752-66-0. |
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. |