O-Cresol
2-METHYLPHENOL · ortho-cresol · Orthocresol · 2-Cresol · FEMA 3480 · Phenol,2-methyl- · o-Creso · ORTHO CRESO
Identifiers & Physical Properties
| CAS No. | 95-48-7 |
|---|---|
| Molecular formula | C7H8O |
| Average molar mass | 108.14 g/mol |
| Monoisotopic mass | 108.05751487 g/mol |
| SMILES | Cc1ccccc1O |
| InChIKey | QWVGKYWNOKOFNN-UHFFFAOYSA-N |
| PubChem CID | 335 |
| ChEMBL | CHEMBL46931 |
| ChEBI | CHEBI:28054 |
| EC No. | 202-423-8 |
| DTXSID | DTXSID8021808 |
Chemical & Physical Properties
| XLogP | 2 |
|---|---|
| Topological polar surface area | 20.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 0 |
| Heavy atoms | 8 |
| Formal charge | 0 |
| Complexity | 70 |
| Melting point | 29-31 °C (lit.) |
| Boiling point | 191 °C (lit.) |
| Density | 1.048 g/mL at 25 °C |
| Vapor density | 3.72 (vs air) |
| Vapor pressure | 0.3 mm Hg ( 20 °C) |
| Refractive index | 1.5361 |
| FEMA | 3480 | O-CRESOL |
| FLAVIS Number | 04.027 | 2-Methylphenol |
| Flash point | 178 °F |
| Storage conditions | under inert gas |
| Solubility | 20g/l20 g/L (20 ºC) |
| Physical state | Liquid or Low Melting Solid |
| pKa (acidity coefficient) | 10.2(at 25℃) |
| Color | white to brown |
| pH | 4.8 (20g/l, H2O, 20℃) |
| Odor | at 0.01 % in dipropylene glycol. musty phenolic plastic medicinal herbal leathery |
| Odor type | phenolic |
| Odor threshold | 0.00028ppm |
| Biological source | synthetic |
| Explosive limits | 1.47%, 148°F |
| Specific heat capacity | Cp(crystal): 1.43 J/(g·K), at 25℃ |
| Thermal conductivity | 0.153 W/(m·K) at 25 ℃ |
| JECFA Number | 691 |
| Merck | 14,2579 |
| BRN | 506917 |
| Henry's law constant | 0.34 at 5.25 °C, 0.61 at 10.00 °C, 1.57 at 20.00 °C, 2.33 at 25.00 °C (dynamic equilibrium system- GC, Feigenbrugel et al., 2004a) |
| Exposure limits | ACGIH TLV-TWA:20 mg/m3,Inhalable fraction and vaporOSHA PEL-TWA:5 ppm (22 mg/m3)NIOSH REL-TWA:2.3 ppm (10 mg/m3)IDLH:250 ppm |
| Dielectric constant | 5.8(-5℃) |
| Stability | Stable, but light and air sensitive. Combustible. Incompatible with oxidizing agents, bases. |
| Major applications | agriculturecleaning productscosmeticsenvironmentalflavors and fragrancesfood and beveragespersonal care |
| Cosmetics Ingredients Functions | ANTIMICROBIALPERFUMING |
| Cosmetic Ingredient Review (CIR) | o-Cresol (95-48-7) |
| InChI | 1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 |
| InChIKey | QWVGKYWNOKOFNN-UHFFFAOYSA-N |
| SMILES | Cc1ccccc1O |
| LogP (partition coefficient) | 1.95 at 20℃ |
| Surface tension | 35.86mN/m at 298.15K |
| CAS DataBase Reference | 95-48-7(CAS DataBase Reference) |
| Substances Added to Food (formerly EAFUS) | O-CRESOL |
| FDA 21 CFR | 175.300177.2410 |
| EWG's Food Scores | 5 |
| FDA UNII | YW84DH5I7U |
| NIST Chemistry Reference | Phenol, 2-methyl-(95-48-7) |
| EPA Substance Registry System | o-Cresol (95-48-7) |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS05,GHS06,GHS08 |
| Signal word | Danger |
| GHS hazard statements | H301+H311-H314-H361-H372-H335-H401 |
| GHS precautionary statements | P501-P273-P260-P270-P202-P201-P271-P264-P280-P308+P313-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges |
| Hazard symbols | T |
| Risk statements (R) | 24/25-34-39/23/24/25-23/24/25 |
| Safety statements (S) | 36/37/39-45-36/37 |
| UN transport number | UN 3455 6.1/PG 2 |
| Occupational exposure band (OEB) | B |
| Occupational exposure limit (OEL) | TWA: 2.3 ppm (10 mg/m3) |
| Water hazard class (WGK) | 1 |
| RTECS number | GO6300000 |
| F | 8-23 |
| Autoignition temperature | 555 °C |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1Acute Tox. 3 DermalAcute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Skin Corr. 1B |
| Packing group | II |
| Customs code | 29071200 |
| Storage class | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Hazardous substances data | 95-48-7(Hazardous Substances Data) |
| Toxicity | LD50 orally in rats: 1.35 g/kg (Deichmann, Witherup) |
| Immediately dangerous to life or health concentration | 250 ppm |
| REACH registrations | Active |
Safety & Regulations
| F | 8-23 |
|---|---|
| Occupational exposure band (OEB) | B |
| Occupational exposure limit (OEL) | TWA: 2.3 ppm (10 mg/m3) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges |
| Water hazard class (WGK) | 1 |
| Immediately dangerous to life or health concentration | 250 ppm |
| TSCA inventory status | TSCA listed |
| RTECS number | GO6300000 |
| UN transport number | UN 3455 6.1/PG 2 |
| Customs code | 29071200 |
| Toxicity | LD50 orally in rats: 1.35 g/kg (Deichmann, Witherup) |
| Risk statements (R) | 24/25-34-39/23/24/25-23/24/25 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS06,GHS08 |
| Hazard symbols | T |
| Safety statements (S) | 36/37/39-45-36/37 |
| Hazard class | 6.1Acute Tox. 3 DermalAcute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Skin Corr. 1B |
| Storage class | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Packing group | II |
| GHS hazard statements | H301+H311-H314-H361-H372-H335-H401 |
| REACH registrations | Active |
| Autoignition temperature | 555 °C |
| GHS precautionary statements | P501-P273-P260-P270-P202-P201-P271-P264-P280-P308+P313-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405 |
| Hazardous substances data | 95-48-7(Hazardous Substances Data) |
Applications & Uses
Occurrence
Reported in Acacial farnesiana, ylang-ylang oil (probably as p-cresyl acetate), jasmine absolute, orange oil from leaves, the essence from flowers of Lilium candidum, anise seed oil, the essence of Artemisia santolinoflia, and some sea algae. Also reported found in asparagus, peppermint oil, cheddar cheese, provolone cheese, butter, milk, lean fish, boiled egg, smoked pork, rum, Scotch whiskey, red wine, white wine, coffee and mango.Reported found in cinnamon, coffee, Oriental tobacco, rum, sherry, tea, tomato and whiskey.
Uses
o-Cresol is used as a disinfectant and solvent. Lysol disinfectant is a 50% (v/v) mixed-cresol isomer in a soap emulsion formed on mixing with water. Besides disinfection products at solutions of 1–5%, the cresols are used as degreasing compounds, paintbrush cleaners, and additives in lubricating oils. Cresols were previously widely used for disinfection of poultry houses, but this use was discontinued because of their toxicity; they cause respiratory problems and abdominal edema in young chicks. o-Cresol has been used in synthetic resins, explosives, petroleum, photographic, paint, and agricultural industries.
Uses
o-Cresol is used mostly as an intermediate for the production of pesticides, epoxy resins, dyes, and pharmaceuticals, but also as a component of disinfectants and cleaning agents. o-Cresol is readily biodegradable and has a low bioaccumulation or geoaccumulation potential. Antiseptics; disinfectants; solvent; insecticides; resins; flame-retardant plasticizers
Uses
Disinfectant; phenolic resins; tricresyl phosphate; ore flotation; textile scouring agent; organic intermediate; manufacturing salicylaldehyde, coumarin, and herbicides; surfactant; synthetic food flavors (para isomer only); food antioxidant; dye, perfume, plastics, and resins manufacturing.
General Description
Colorless or yellow to brown-yellow or pinkish colored liquid with a phenol-like odor. Toxic by ingestion and/or skin absorption. May have a flash point between 100 and 199°F. Causes burns to skin, eyes and mucous membranes. Insoluble in water.