Acetic acid, (benzoylthio)- (CAS 6398-74-9): Properties, Molar Dosing and a Sourcing Checklist
Acetic acid, (benzoylthio)- (CAS 6398-74-9; InChIKey VJRWULUDVUWCCQ-UHFFFAOYSA-N) is a chemical raw material used in Industrial Chemicals, with formula C9H8O3S and molecular weight 196.22 g/mol. This page lists database-verifiable properties, what those values imply for formulation and QC, and a specification checklist for Industrial Chemicals applications.
Key takeaways
- XLogP = 1.9 sits in an intermediate range: solubility cannot be assumed from experience. Run a bench test at the target pH and temperature and specify measured solubility as the acceptance criterion.
- TPSA 8 Ų and 1 H-bond donors / 4 acceptors mean hydrogen bonding with alcohol-, water- or amide-containing systems warrants a viscosity and clarity check after blending.
- Molecular weight 196.22 g/mol: 1 mol = 196.22 g. Use this for stoichiometric, neutralisation or substitution calculations — never substitute a related material by mass alone. Accurate mass 196.01941529 supports HRMS identification (add a proton for [M+H]+).
- InChIKey VJRWULUDVUWCCQ-UHFFFAOYSA-N is the reliable cross-database identifier — more dependable than a trade or common name for ruling out hydrate/anhydrous and same-name-different-substance mix-ups.
Published properties of Acetic acid, (benzoylthio)- (by CAS 6398-74-9)
| Property | Value |
|---|---|
| Molecular formula | C9H8O3S |
| Molecular weight | 196.22 g/mol |
| Accurate mass | 196.01941529 |
| IUPAC name | 2-benzoylsulfanylacetic acid |
| InChIKey | VJRWULUDVUWCCQ-UHFFFAOYSA-N |
| XLogP | 1.9 |
| Topological polar surface area | 79.7 Ų |
| H-bond donors / acceptors | 1 / 4 |
| Rotatable bonds | 4 |
| Heavy atoms | 13 |
Computed values above: PubChem CID 5116533; melting/boiling points, where shown, come from the site product page.
What the numbers mean in practice
| Aspect | Evidence and actionable conclusion |
|---|---|
| Solubility & compatibility | XLogP = 1.9 sits in an intermediate range: solubility cannot be assumed from experience. Run a bench test at the target pH and temperature and specify measured solubility as the acceptance criterion. |
| Molecular polarity | TPSA 8 Ų and 1 H-bond donors / 4 acceptors mean hydrogen bonding with alcohol-, water- or amide-containing systems warrants a viscosity and clarity check after blending. |
| Dosing & analytical checks | Molecular weight 196.22 g/mol: 1 mol = 196.22 g. Use this for stoichiometric, neutralisation or substitution calculations — never substitute a related material by mass alone. Accurate mass 196.01941529 supports HRMS identification (add a proton for [M+H]+). |
| Substance identity | InChIKey VJRWULUDVUWCCQ-UHFFFAOYSA-N is the reliable cross-database identifier — more dependable than a trade or common name for ruling out hydrate/anhydrous and same-name-different-substance mix-ups. |
| Crystallisation & incoming QC | 4 rotatable bonds: flexible molecules often crystallise slowly and form solvates. If caking or a broad melting range appears, check polymorph and residual solvent before rejecting the assay. |
Specification checklist for Industrial Chemicals use
| Check | Why it matters | How to verify |
|---|---|---|
| Batch baseline (CAS 6398-74-9) | Product-specific values to check line by line against the COA and specification; salts and hydrates differ | 分子量 196.22 g/mol; XLogP 1.9; TPSA 8 Ų; InChIKey VJRWULUDVUWCCQ-UHFFFAOYSA-N |
| Specification & method | Assay basis can differ for the same name | State indices, test method and acceptance rules in the contract |
| Impurities & lot consistency | Trace impurities often explain performance differences | Request impurity profiles and recent COAs; compare key indices |
| Identity check | Same-name, salt-form and hydrate confusion causes dosing errors | Cross-check CAS and InChIKey; confirm by spectroscopy where needed |
| Packaging, storage & retest | Transit conditions change the state on arrival | Check SDS storage and retest date; retain and retest on arrival |
Frequently asked questions
What are the formula, molecular weight and identifiers of Acetic acid, (benzoylthio)- (CAS 6398-74-9)?
Formula C9H8O3S, molecular weight 196.22 g/mol; accurate mass 196.01941529. CAS 6398-74-9 resolves the substance across PubChem and ChemSpider; InChIKey VJRWULUDVUWCCQ-UHFFFAOYSA-N distinguishes same-name substances, salts and hydrates. Use the molecular weight for stoichiometric conversion; purity and grade follow the batch COA.
Is Acetic acid, (benzoylthio)- suitable for Industrial Chemicals applications, and what should be checked first?
Three checks: (1) the regulatory grade and production licence for the intended use; (2) impurity and safety indices plus test methods on the batch COA; (3) identity via CAS and substance identifiers to rule out hydrate/anhydrous or salt/free-form mix-ups. With XLogP 1.9 and TPSA 8 Ų, validate aqueous versus oil-phase dispersion by a bench test before fixing the addition method.
How is the dosage of Acetic acid, (benzoylthio)- calculated from molecular weight?
At 196.22 g/mol, 1 mol = 196.22 g. Blending, substitution and neutralisation should be calculated on molar equivalence, not by substituting mass parts of a related material. For hydrates or salts, adjust for active content and water of crystallisation from the COA.
What incoming-QC tests apply to Acetic acid, (benzoylthio)- on arrival?
At minimum: match the COA lot to the goods; retest assay and loss on drying / water; confirm identity via InChIKey VJRWULUDVUWCCQ-UHFFFAOYSA-N or spectroscopy; retain a sample with opening conditions logged. Caking, colour shift or a broad melting range should trigger polymorph and residual-solvent checks.
Related materials
- 2,6-Dimethoxyphenol（CAS 91-10-1）：CAS 91-10-1: listed in the same Industrial Chemicals directory — compare grade, test method and COA items
- Methyl phenethyl ether（CAS 3558-60-9）：CAS 3558-60-9: a separate CAS entry; compare impurity limits and packaging conditions for Industrial Chemicals use
- Rotundone（CAS 14765-30-1）：CAS 14765-30-1: when used in Industrial Chemicals formulations, confirm addition order by a bench test before dosing
- Ammonium bromide（CAS 12124-97-9）：CAS 12124-97-9: listed in the same Industrial Chemicals directory — compare grade, test method and COA items
- Acetylsalicylic acid（CAS 50-78-2）：shares the 'icacid' core; before substituting, check the CAS and molecular-weight gap, as salt formation adds a counter-ion
- Aluminium stearate（CAS 637-12-7）：CAS 637-12-7: when used in Industrial Chemicals formulations, confirm addition order by a bench test before dosing
For side-by-side comparison see site search for Acetic acid, (benzoylthio)-, or browse the Organic Chemicals directory.
Supply & compliance
Jinan Shenghe Chemical Co., Ltd. supplies industrial and fine chemicals. When enquiring, state the product name, CAS, target grade and packaging; COA, SDS and technical data sheets are available with the shipment. Contact: info@chemsp.cn | +86-18553102138. This page is technical information for industrial raw materials; regulated food, feed, cosmetic or pharmaceutical uses require the corresponding grade and compliance with local rules.
Data sources
Source: PubChem computed properties, CID 5116533 (https://pubchem.ncbi.nlm.nih.gov/compound/5116533), accessed 2026-11-10; melting/boiling points, where shown, come from the site product page. Hydrates and salts carry different values — verify by CAS and InChIKey.