HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 690607Generated: November 4, 2026
3-(Azepan-1-ylsulfonyl)benzoic acid
ST009018 · Oprea1_342737 · Oprea1_097288 · CBMicro_018734 · AG-690/37046321 · BIM-0018679.P001 · AKOS BBS-00006471 · 3-(1-azepanylsulfonyl)benzoic acid
https://huagongshe.com/en/chemical/690607
Identifiers & Physical Properties
| CAS No. | 326182-57-4 |
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| Molecular formula | C13H17NO4S |
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| Average molar mass | 283.35 g/mol |
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| Monoisotopic mass | 283.0878292 g/mol |
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| SMILES | O=C(O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 |
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| InChIKey | KDJJBORBRZBZPN-UHFFFAOYSA-N |
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| PubChem CID | 690607 |
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| EC No. | 156-784-0 |
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Chemical & Physical Properties
| XLogP | 1.8 |
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| Topological polar surface area | 83.1 |
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| Hydrogen bond donors | 1 |
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| Hydrogen bond acceptors | 5 |
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| Rotatable bonds | 3 |
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| Heavy atoms | 19 |
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| Formal charge | 0 |
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| Complexity | 407 |
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| Boiling point | 487.0±47.0 °C(Predicted) |
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| Density | 1.317±0.06 g/cm3(Predicted) |
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| Storage conditions | Store at room temperature |
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| pKa (acidity coefficient) | 3.84±0.10(Predicted) |
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| Appearance | Off-white to light yellow Solid |
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| GHS pictogram | GHS07 |
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| Signal word | Warning |
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| GHS hazard statements | H302-H315-H319-H335 |
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| GHS precautionary statements | P280-P305+P351+P338 |
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Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| Signal word | Warning |
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| GHS pictogram | GHS07 |
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| GHS hazard statements | H302-H315-H319-H335 |
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| GHS precautionary statements | P280-P305+P351+P338 |
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