HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Methylcatechol
3-METHYLBENZENE-1,2-DIOL · 2,3-Toluenediol · Dihydroxytoluene · NSC 66523-d3 · 3-METHYLCATECHOL · 2,3-Toluenediol-d3 · METHYLCATECHOL, 3- · 3-Methylcatechol-d3
Identifiers & Physical Properties
| CAS No. | 488-17-5 |
|---|---|
| Molecular formula | C7H8O2 |
| Average molar mass | 124.14 g/mol |
| Monoisotopic mass | 124.05242949 g/mol |
| SMILES | Cc1cccc(O)c1O |
| InChIKey | PGSWEKYNAOWQDF-UHFFFAOYSA-N |
| PubChem CID | 340 |
| ChEMBL | CHEMBL1173328 |
| ChEBI | CHEBI:18404 |
| EC No. | 207-672-6 |
| DTXSID | DTXSID9060071 |
Chemical & Physical Properties
| XLogP | 1.8 |
|---|---|
| Topological polar surface area | 40.5 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 92 |
| Boiling point | 241241 °C(lit.) |
| Melting point | 6865-68 °C(lit.) |
| Kovats Retention Index | 12631268.81263.52627 |
| Density | 1.1006 (rough estimate) |
| Refractive index | 1.5286 (estimate) |
| Flash point | 140 °C |
| Storage conditions | 2-8°C |
| Solubility | Acetonitrile (Slightly), Benzene (Slightly), Chloroform (Slightly)soluble |
| Physical state | Solid |
| pKa (acidity coefficient) | 9.91±0.10(Predicted) |
| Color | Grey |
| BRN | 774602 |
| Henry's law constant | 8.1×103 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | 1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 |
| InChIKey | PGSWEKYNAOWQDF-UHFFFAOYSA-N |
| SMILES | Cc1cccc(O)c1O |
| LogP (partition coefficient) | 1.340 (est) |
| CAS DataBase Reference | 488-17-5(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | 0HUZ4Q9R8C |
| NIST Chemistry Reference | 1,2-Benzenediol, 3-methyl-(488-17-5) |
| EPA Substance Registry System | 1,2-Benzenediol, 3-methyl- (488-17-5) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-37/39 |
| UN transport number | 2811 |
| Water hazard class (WGK) | 3 |
| RTECS number | UX1910000 |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1(b)Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Packing group | III |
| Customs code | 29072990 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (18.8%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (14.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatory information | 1,2-Benzenediol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (18.8%)Acute Tox. 4 (16.7%)Skin Irrit. 2 (100%)Eye Irrit. 2 (97.9%)Acute Tox. 4 (14.6%)STOT SE 3 (97.9%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| TSCA inventory status | TSCA listed |
| RTECS number | UX1910000 |
| UN transport number | 2811 |
| Customs code | 29072990 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-37/39 |
| Hazard class | 6.1(b)Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Storage class | 11 - Combustible Solids |
| Packing group | III |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
A novel enzyme inhibitor agent
Uses
Used in organic synthesis. Used for the synthesis of antibacterial agent, antioxidants, As a polymer inhibitor, stabilizer, flavors.