Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Thiocresol
O-TOLUENETHIOL · 2-METHYLTHIOPHENOL · O-THIOCRESOL · FEMA 3240 · ortho-thiocresol · 2-THIOCRESOL · uenethioL · usafek-2676
식별자 및 물리적 특성
| CAS No. | 137-06-4 |
|---|---|
| 분자식 | C7H8S |
| 평균 분자량 | 124.21 g/mol |
| 단동위원소 질량 | 124.03467126 g/mol |
| SMILES | Cc1ccccc1S |
| InChIKey | LXUNZSDDXMPKLP-UHFFFAOYSA-N |
| PubChem CID | 8712 |
| ChEMBL | CHEMBL3182595 |
| ChEBI | CHEBI:178255 |
| EC No. | 205-276-8 |
| DTXSID | DTXSID8047135 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 70.8 |
| 물질 분류 | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (o-Toluenethiol) -> IFRA transparency List |
| LogP(분배 계수) | 3.52 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.041 @ 20 °C/4 °C1.054-1.0591.054 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | Sol in alcohol, etherinsol in water(in ethanol) |
| 인화점 | 64 °C147 °F |
| 끓는 점 | 195 °C194.00 to 196.00 °C. @ 760.00 mm Hg194-195 °C195 °C(lit.) |
| Decomposition | When heated to decomposition it emits toxic fumes of /sulfur oxides/. |
| 녹는점 | 15 °C10-12 °C(lit.) |
| 굴절률 | n20/D 1.578(lit.) |
| FEMA | 3240 | O-TOLUENETHIOL |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | pK1:6.64 (25°C) |
| 비중 | 1.055 |
| 색상 | 무색~담황색 투명 |
| 냄새 | 프로필렌 글리콜 중 0.10%. 고기가 많은 유황 양파 마늘 계란 고무 |
| 향취 유형 | 고기가 많은 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 1.1%(V) |
| 용해도 | 불용성 |
| Merck | 14,9325 |
| JECFA Number | 528 |
| BRN | 774068 |
| 헨리 상수 | 2.7×10-2 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI | 1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 |
| InChIKey | LXUNZSDDXMPKLP-UHFFFAOYSA-N |
| SMILES | Cc1ccccc1S |
| LogP(분배 계수) | 2.98 |
| NIST | Benzenethiol, 2-methyl-(137-06-4) |
| EPA | Benzenethiol, 2-methyl- (137-06-4) |
화학적 성질
CLEAR COLOURLESS TO SLIGHTY YELLOW-BROWN LIQUID
안전 및 규제
| GHS 분류 | DangerH302 (97%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1454 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Benzenethiol, 2-methyl-Regulation (EC) No 1831/2003 (amended)Benzenethiol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Emergency treatment: Ortho-cresolo-Cresol is corrosive to tissuesAfter absorption by any route, it can cause CNS depression, respiratory failure, seizures, methemoglobinemia, hemolytic anemia, and liver and kidney damage[HSDB] A severe skin, eye, and respiratory tract irritantInhalation of high concentrations may cause CNS depression and pulmonary edema[CHEMINFO] Safe when used as a flavoring agent in food[JECFA] An irritantInhalation may cause CNS effects (strong odor will minimize inhalation exposure)[Alfa Aesar MSDS] See Cresol, all isomers. |
| Flammable Limits | Flammable liquid. |
| Toxic Combustion Products | When heated to decomp, it emits toxic fumes of /sulfur oxides/. |
| Hazard Classes and Categories | Acute Tox. 4 (97%) |
| 처리 방법 | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| 환경 거동 | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 440(SRC), determined from a structure estimation method(2), indicates that 2-thiocresol is expected to have moderate mobility in soil(SRC). The pKa of 2-thiocresol is 6.64(3) indicating that the anionic form of 2-thiocresol will exist in slightly acidic to basic soils and anions are expected to have higher mobility than the neutral species(SRC). Volatilization of 2-thiocresol from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 3.6X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(4). However, 2-thiocresol in the anionic form will not volatilize. 2-Thiocresol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.816 mm Hg(5).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 440(SRC), determined from an estimation method(2), indicates that 2-thiocresol is expected to slightly adsorb to suspended solids and sediment(SRC). Volatilization of the neutral species from water surfaces is expected(3) based upon an estimated Henry's Law constant of 3.6X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 3 hrs and 5.2 days, respectively(SRC). A pKa of 6.64(5) indicates that the anionic form of 2-thiocresol will exist in slightly acidic to basic waters and the anionic form will not volatilize from water(SRC). According to a classification scheme(6), an estimated BCF of 62(SRC), from an estimated log Kow of 3.2(7) and a regression-derived equation(8), suggests the potential for bioconcentration in aquatic organisms is moderate.ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-thiocresol, which has a vapor pressure of 0.816 mm Hg at 25 °C(2), is expected to exist solely in the vapor-phase in the ambient atmosphere. Vapor- phase 2-thiocresol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC)the half-life for this reaction in air is estimated to be 27 hrs(SRC), calculated from its rate constant of 1.4X10-11 cu cm/molecule-sec at 25 °C(SRC) determined using a structure estimation method(3). Although thiocresols may be susceptible to photolysis, sufficient experimental data are not available to predict the relative importance of their photolysis in the environment(SRC). |
| 유해 작용 | Neurotoxin - Other CNS neurotoxin |
| Soil Adsorption/Mobility | Using a structure estimation method based on molecular connectivity indices(1), the Koc for 2-thiocresol can be estimated to be 440(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-thiocresol is expected to have moderate mobility in soil. The pKa of 2-thiocresol is 6.64(3) indicating that the anionic form of 2-thiocresol will exist in slightly acidic to basic soils and anions are expected to have higher mobility than the neutral species(SRC). Volatilization from moist soil surfaces is not expected to be an important fate process for the anionic species. |
| Artificial Pollution Sources | 2-Thiocresol's possible production as an antiseptic(1) may result in its release to the environment through various waste streams(SRC). |
| Environmental Bioconcentration | An estimated BCF of 62 was calculated for 2-thiocresol(SRC), using an estimated log Kow of 3.2(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate. |
| Volatilization from Water/Soil | The Henry's Law constant for 2-thiocresol is estimated as 3.6X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2-thiocresol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life of the neutral species from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 hrs(SRC). The volatilization half-life of the neutral species from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.2 days(SRC). A pKa of 6.64(3) for 2-thiocresol indicates that the anionic form of 2-thiocresol will exist in slightly acidic to basic waters and the anionic form is not expected to volatilize from water(SRC). 2-Thiocresol's Henry's Law constant(1) indicates that volatilization of the neutral species from moist soil surfaces may occur(SRC). However, 2-thiocresol in the anionic form is not expected to volatilize. 2-Thiocresol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.816 mm Hg(4). |
| Environmental Abiotic Degradation | The rate constant for the vapor-phase reaction of 2-thiocresol with photochemically-produced hydroxyl radicals has been estimated as 1.4X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half- life of about 27 hrs at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 2-Thiocresol is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(2). Although thiocresols may be susceptible to photolysis, sufficient experimental data are not available to predict the relative importance of their photolysis in the environment(SRC). |
| Probable Routes of Human Exposure | Occupational exposure to 2-thiocresol may occur through inhalation and dermal contact with this compound at workplaces where 2-thiocresol is produced. (SRC) |
| Environmental Fate/Exposure Summary | 2-Thiocresol's possible production as an antiseptic and as a bleach in the manufacture of latex may result in its release to the environment through various waste streams. If released to air, a vapor pressure of 0.816 mm Hg at 25 °C indicates 2-thiocresol will exist solely in the vapor phase in the ambient atmosphere. Vapor-phase 2-thiocresol will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicalsthe half-life for this reaction in air is estimated to be 27 hrs. Although thiocresols may be susceptible to photolysis, sufficient experimental data are not available to predict the relative importance of their photolysis in the environment. If released to soil, 2-thiocresol is expected to have moderate mobility based upon an estimated Koc of 440. The pKa of 2-thiocresol is 6.64 indicating that the anionic form of 2-thiocresol will exist in slightly acidic to basic soils and these anions are expected to have higher mobility than the neutral species. Volatilization of the neutral species from moist soil surfaces is expected to be an important fate process based upon an estimated Henry's Law constant of 3.6X10-4 atm-cu m/mole. However, volatilization of the anionic species from moist soil surfaces does not occur. 2-Thiocresol is not expected to volatilize from dry soil surfaces based upon its vapor pressure. If released into water, 2-thiocresol is expected to slightly adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization of the neutral species from water surfaces is expected to be an important fate process based upon this compound's estimated Henry's Law constant. However, based on the pKa, the anionic form of 2-thiocresol will exist in slightly acidic to basic waters and the anionic form does not volatilize from water. Estimated volatilization half-lives of the neutral species for a model river and model lake are 3 hrs and 5.2 days, respectively. An estimated BCF of 62 suggests the potential for bioconcentration in aquatic organisms is moderate. Hydrolysis is not expected to occur due to the lack of hydrolyzable functional groups. Occupational exposure to 2-thiocresol may occur through inhalation and dermal contact with this compound at workplaces where 2-thiocresol is produced or used. (SRC) |
| Non-Human Toxicity Values | LD50 Mouse ip 100 mg/kg |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | XT8750000 |
| 운송 번호(UN) | 2810 |
| 독성 | mouse,LD50,intraperitoneal,100mg/kg (100mg/kg),National Technical Information Service. Vol. AD277-689, |
| 관세 코드 | 29309090 |
| 위험 문구(R) | 37/38-41-36/37/38-20/21/22 |
| 위험 표시 | Xi,Xn |
| 안전 문구(S) | 26-39-36/37/39-23 |
| 포장분류 | III |
| 위험 등급 | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 위험 참고 사항 | Harmful/Irritant/Stench |
| 저장 분류 | 10 - Combustible liquids |
| 유해 물질 데이터 | 137-06-4(Hazardous Substances Data) |
용도
출처
Reported found in coffee
용도
2-Thiocresol performs a fungicidal and inhibitory activity against Histoplasma capsulatum. Reagent for molecular modeling and preparation of 4-hydroxy-5,6-dihydropyrones as inhibitors of HIV protease.