m-トルエンチオール

3-Thiocresol

HCID 7930CAS 108-40-7

基本情報

標準SMILES
Cc1cccc(S)c1
InChIKey
WRXOZRLZDJAYDR-UHFFFAOYSA-N
分子式
C7H8S
平均分子量
124.21 g/mol
単同位体質量
124.03467126

名称と識別子

優先名称
3-Thiocresol
IUPAC
3-methylbenzenethiol
現地名
m-トルエンチオール
英語名
3-Methylbenzenethiol
分子式
C7H8S
分子量
124.2

名称と別名

3-Methylbenzenethiolm-Thiocresol108-40-73-Methylthiophenolm-Toluenethiol3-THIOCRESOLBenzenethiol, 3-methyl-m-Methylbenzenethiolm-Mercaptotoluenem-Methylthiophenol3-Mercaptotoluenem-Tolylmercaptan
名称をさらに表示
m-トルエンチオールm-チオクレゾールm-トリルメルカプタン3-メチルチオフェノールm-メルカプトトルエン3-トルエンチオール3-(メチルチオ)フェノール3-メチルベンゼンチオール3チオクレゾール3-メルカプトトルエン3-メチルチオフェンオールM-メチルベンゼンチオールm-チオクレゾール, 97%m-Thiocresousafek-2680m-ThioresolToluol-3-thiolTOLYLMERCAPTAN3-Toluenethiol
Toluene-3-thiolm-Tolyl Mercaptanm-tolylthiolToluene, 3-mercapto-USAF EK-2680NSC 81219HSDB 2023EINECS 203-578-4

データベース識別子

CAS
108-40-7
PubChem CID
7930
DTXSID
DTXSID1059361
UNII
0TK859NX9S
EC Number
203-578-4
Nikkaji
J5.076H

物性

構造計算による物性

XLogP
2.8
極性表面積
1 Ų
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

実験および物理化学的性質

Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP3.13
Density1.044 @ 20 °C/4 °C
Color/FormLiquid
SolubilityInsol in water; sol in alcohol, ether

物理化学的性質

融点
-20 °C · <-20°C
沸点
196 °C · 196 °C(lit.)
比重(密度)
1.044 g/mL · 1.044 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.5762(lit.)
闪点
163 °F · 163 °F
水溶解度
Insoluble in water

化学的性質

化学的特性clear colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (12%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryEmergency treatment: Phenol and related agents; [HSDB] An irritant; Inhalation may cause CNS effects (strong odor will minimize inhalation exposure); [Alfa Aesar MSDS] See Phenol.
Hazard Classes and CategoriesAcute Tox. 4 (12%)

安全と保護具

Disposal Methods · 1 件

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.

Protective Action Criteria (PAC) · 3 件

0.16 [mg/m3]

1.8 [mg/m3]

11 [mg/m3]

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 430(SRC), determined from a structure estimation method(2), indicates that 3-thiocresol is expected to have moderate mobility in soil(SRC). The pKa of 3-thiocresol is 6.66(3) indicating that the anionic form of 3-thiocresol will exist in slightly acidic to basic soils and anions are expected to have higher mobility than the neutral species(SRC). Volatilization of 3-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, 3-thiocresol in the anionic form will not volatilize. 3-Thiocresol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.803 mm Hg(5).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 430(SRC), determined from an estimation method(2), indicates that 3-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 6.66(5) indicates that the anionic form of 3-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), 3-thiocresol, which has a vapor pressure of 0.803 mm Hg at 25 °C(2), is expected to exist solely in the vapor-phase in the ambient atmosphere. Vapor- phase 3-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 13 hrs(SRC), calculated from its rate constant of 3.0X10-11 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).

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Soil Adsorption/Mobility · 1 件

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 3-thiocresol can be estimated to be 430(SRC). According to a classification scheme(2), this estimated Koc value suggests that 3-thiocresol is expected to have moderate mobility in soil. The pKa of 3-thiocresol is 6.66(3) indicating that the anionic form of 3-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 Sources3-Thiocresol's possible production as an antiseptic(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1 件

An estimated BCF of 62 was calculated for 3-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 · 1 件

The Henry's Law constant for 3-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 3-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 6.66(3) for 3-thiocresol indicates that the anionic form of 3-thiocresol will exist in slightly acidic to basic waters and the anionic form is not expected to volatilize from water(SRC). 3-Thiocresol's Henry's Law constant(1) indicates that volatilization of the neutral species from moist soil surfaces may occur(SRC). However, 3-thiocresol in the anionic form is not expected to volatilize. 3-Thiocresol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.803 mm Hg(4).

安全データ

wgk
3
tsca
TSCA listed
rtecs
XT8700000
ridadr
UN2810
hs_code
29309090
risk_code
37/38-41-36/37/38-20/21/22

化学と産業

用途と製造

Uses · 4 件

Used as an antiseptic, dermatologic agent, and bleach in the manufacture of latex; [HSDB]

Using Disinfectants or Biocides [Category: Clean]

Antiseptic; dermatologic agent /Unspecified isomer/

As a bleach in the manufacture of latex /tolyl mercaptan, isomer not stated/

U.S. ProductionNOT PRODUCED COMMERCIALLY IN THE USA
General Manufacturing InformationBenzenethiol, 3-methyl-: ACTIVE

応用分野

使用3-Methylbenzenethiol is used as an antiseptic, dermatologic agent, and bleach in the manufacture of latex /tolyl mercaptan.

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西(上海)生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]

関連反応

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