ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
化工社オープンプロジェクト：[email protected]AIアクセス：llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.7.8
戻る
化工社化工社 化学情報印刷レポート · 研究参考用
HCID 8712作成日：2026年10月27日

o-トルエンチオール

o-トルエンチオール · 2-メチルチオフェノール · o-メルカプトトルエン · 2-トルエンチオール · トリルメルカプタン · 2-メチルベンゼン-1-チオール · 2-メチルベンゼンチオール · 1-メチル-2-メルカプトベンゼン

https://huagongshe.com/ja/chemical/8712

o-トルエンチオール の分子構造式

識別子と物理属性

CAS No.137-06-4
分子式C7H8S
平均分子量124.21 g/mol
単同位体質量124.03467126 g/mol
SMILESCc1ccccc1S
InChIKeyLXUNZSDDXMPKLP-UHFFFAOYSA-N
PubChem CID8712
ChEMBLCHEMBL3182595
ChEBICHEBI:178255
EC No.205-276-8
DTXSIDDTXSID8047135
現地名o-トルエンチオール

化学・物理的性質

XLogP2.9
極性表面積1
水素結合供与体数1
水素結合受容体数1
回転可能結合数0
重原子数8
形式電荷0
複雑度70.8
物質分類Other Classes -> Sulfur Compounds
SpringerMaterials PropertiesBoiling point
香料Fragrance Ingredient (o-Toluenethiol) -> IFRA transparency List
LogP（分配係数）3.52
食品添加物FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
密度1.041 @ 20 °C/4 °C1.054-1.0591.054 g/mL at 25 °C(lit.)
香味料EU Flavoring substances
溶解度Sol in alcohol, etherinsol in water(in ethanol)不溶性
引火点64 °C147 °F
沸点195 °C194.00 to 196.00 °C. @ 760.00 mm Hg194-195 °C195 °C(lit.)
DecompositionWhen heated to decomposition it emits toxic fumes of /sulfur oxides/.
融点15 °C10-12 °C(lit.)
屈折率n20/D 1.578(lit.)
FEMA3240 | O-TOLUENETHIOL
貯蔵条件Store below +30°C.
外観・状態液体
pKa（酸解離定数）pK1:6.64 (25°C)
比重1.055
色無色透明～淡黄色
臭いプロピレングリコール中0.10%。肉厚の硫黄玉ねぎにんにく卵ゴム
においのタイプ肉の風味
由来生物synthetic
爆発限界1.1%(V)
Merck14,9325
JECFA Number528
BRN774068
ヘンリー定数2.7×10-2 mol/(m3Pa) at 25℃, HSDB (2015)
InChI1S/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChIKeyLXUNZSDDXMPKLP-UHFFFAOYSA-N
SMILESCc1ccccc1S
LogP（分配係数）2.98
CAS データベース137-06-4(CAS DataBase Reference)
NISTの化学物質情報Benzenethiol, 2-methyl-(137-06-4)
EPAの化学物質情報Benzenethiol, 2-methyl- (137-06-4)

化学的特性

CLEAR COLOURLESS TO SLIGHTY YELLOW-BROWN LIQUID

安全性と法規制

GHS 分類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.
規制情報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
有害性の概要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 LimitsFlammable liquid.
Toxic Combustion ProductsWhen heated to decomp, it emits toxic fumes of /sulfur oxides/.
Hazard Classes and CategoriesAcute Tox. 4 (97%)
処分方法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.
環境中動態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).

用途

用途

有機合成原料、香料材料。

天然物の起源

Reported found in coffee

使用

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.

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).
有害作用Neurotoxin - Other CNS neurotoxin
Soil Adsorption/MobilityUsing 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 Sources2-Thiocresol's possible production as an antiseptic(1) may result in its release to the environment through various waste streams(SRC).
Environmental BioconcentrationAn 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/SoilThe 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 DegradationThe 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 ExposureOccupational 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 Summary2-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 ValuesLD50 Mouse ip 100 mg/kg
水環境危害等級（WGK）3
TSCA 収載状態TSCA listed
RTECS 番号XT8750000
輸送番号（UN）2810
毒性mouse,LD50,intraperitoneal,100mg/kg (100mg/kg),National Technical Information Service. Vol. AD277-689,
税関コード29309090
危険文句（R）37/38-41-36/37/38-20/21/22
消防法危-4-2-III
危険表示Xi,Xn
hazard_noteHarmful/Irritant/Stench
安全措置（S）26-39-36/37/39-23
危険等級6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3
包装等級III
貯蔵分類10 - Combustible liquids
有害物質データ137-06-4(Hazardous Substances Data)