파라-티오크레솔

4-Methylbenzenethiol

HCID 7811CAS 106-45-6

기본 정보

표준 SMILES
Cc1ccc(S)cc1
InChIKey
WLHCBQAPPJAULW-UHFFFAOYSA-N
분자식
C7H8S
평균 분자량
124.21 g/mol
단동위원소 질량
124.03467143

이름 및 식별자

우선 이름
4-Methylbenzenethiol
IUPAC
4-methylbenzenethiol
현지명
파라-티오크레솔
영어명
p-Toluenethiol
분자식
C7H8S
분자량
124.2

이름 및 동의어

4-Methylbenzenethiolp-Thiocresol106-45-6p-Toluenethiol4-Methylthiophenol4-THIOCRESOLp-Tolyl mercaptan4-Toluenethiolp-Methylthiophenolp-Tolylthiolp-Mercaptotoluenep-Thiolcresol
이름 더 보기
파라-티오크레솔para-thiocresolp-Thiocreso4-MERCAPTOTOLUENE4-TOLYL MERCAPTAN
p-Methylbenzenethiol1-Mercapto-4-methylbenzenep-Methylphenyl mercaptan4-Methylphenyl mercaptanUSAF EK-5104-MethylphenylmercaptanToluene, 4-mercapto-DTXSID5048188

데이터베이스 식별자

CAS
106-45-6
PubChem CID
7811
DTXSID
DTXSID5048188
ChEMBL
CHEMBL119359
UNII
6L2WW9XYZO
EC Number
203-399-1
Nikkaji
J5.051B

물성

구조 계산 물성

XLogP
2.9
극성 표면적
1 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
8

실험 및 물리화학적 성질

Density1.2475 @ 55°C
Color/FormLeaflets
SolubilityInsol in water; sol in alcohol, ether
Flash Point68 °C
Boiling Point · 2건

195 °C @ 760 mm Hg

195 °C @760 [mm Hg]

DecompositionWhen heated to decomposition it emits toxic fumes of /sulfur oxides/.

물리화학적 성질

녹는점
84 · 84-86(lit.)
끓는 점
195 °C · 195 °C(lit.)
밀도
1.022 · 1.0220
증기 밀도
6.2 · 6.2 (vs air)
증기압
10 mm · 10 mm Hg ( 71 °C)
굴절률
1.542 · 1.5420 (estimate)

화학적 성질

White or colorless solid melt

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (62.5%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (25%): Toxic in contact with skin [Danger Acute toxicity, dermal];H312 (62.5%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (56.2%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (62.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H330 (18.8%): Fatal if inhaled [Danger Acute toxicity, inhalation];H331 (12.5%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (56.2%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 16 reports by companies from 10 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.

유해성 정보

Regulatory Information4-Methylthiophenol: Does not have an individual approval but may be used under an appropriate group standard
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.
Toxic Combustion ProductsWhen heated to decomp, it emits toxic fumes of /sulfur oxides/.
Hazard Classes and CategoriesAcute Tox. 3 (25%);Acute Tox. 4 (62.5%);Acute Tox. 3 (25%);Acute Tox. 4 (62.5%);Skin Irrit. 2 (56.2%);Eye Irrit. 2 (62.5%);Acute Tox. 2 (18.8%);Acute Tox. 3 (12.5%);Acute Tox. 4 (56.2%);STOT SE 3 (50%)

안전 및 보호

Disposal Methods · 1건

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) · 3건

0.66 [mg/m3]

7.2 [mg/m3]

43 [mg/m3]

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 430(SRC), determined from a structure estimation method(2), indicates that 4-thiocresol is expected to have moderate mobility in soil(SRC). The pKa of 4-thiocresol is 6.82(3) indicating that the anionic form of 4-thiocresol will exist in slightly acidic to basic soils and anions are expected to have higher mobility than the neutral species(SRC). Volatilization of 4-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, 4-thiocresol in the anionic form will not volatilize. 4-Thiocresol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.807 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 4-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 6.82(5) indicates that the anionic form of 4-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), 4-thiocresol, which has a vapor pressure of 0.807 mm Hg at 25 °C(2), is expected to exist solely in the vapor-phase in the ambient atmosphere. Vapor-phase 4-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).

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Effluent ConcentrationsThe concentration of 4-thiocresol in a raw sludge from a wood preservation operation has been reported to be 0.52 g/l(1).
Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc for 4-thiocresol can be estimated to be 430(SRC). According to a classification scheme(2), this estimated Koc value suggests that 4-thiocresol is expected to have moderate mobility in soil. The pKa of 4-thiocresol is 6.82(3) indicating that the anionic form of 4-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 Sources4-Thiocresol's possible production as an antiseptic(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1건

An estimated BCF of 62 was calculated for 4-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.

규제 정보

Regulatory Information4-Methylthiophenol: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
XT8925000
ridadr
2811
HS 번호
29309070
risk_code
36/37/38-20/21/22

화학 및 산업

용도 및 제조

Uses · 4건

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

Using Disinfectants or Biocides [Category: Clean]

Antiseptic; dermatologic /Unspecified isomer/

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

General Manufacturing InformationBenzenethiol, 4-methyl-: ACTIVE

응용 분야

용도p-Thiocresol is used as a pharmaceutical intermediate.

공급사50 곳

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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]

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214건

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