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파라-티오크레솔

4-Methylbenzenethiol

HCID 7811
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
106-45-6
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 물성보충 중

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
형식 전하
0
복잡도
62

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/.
Melting Point43-44 °C
Odor ThresholdOdor detection in air= 1.0X10-4 mg/l (gas) chemically pure
Vapor Pressure · 3건

0.8 [mmHg]

0.807 mm Hg @ 25 °C

0.807 [mm Hg] @25 °C

Physical DescriptionWhite solid with an extremely offensive odor; [CHEMINFO] Crystalline solid with a stench; [Alfa Aesar MSDS]
Dissociation ConstantspKa= 6.82 @ 25 °C

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

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 Products

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.

상·하류 제품 정보

상류 원료

O-에틸수소디티오카보네이트P-톨일 다이설파이드p-톨루엔설핀산 나트륨염4-Tolylboronic acidP-톨루이딘 수화염화물2-Methylbenzenethiol디메틸디설파이드파라-톨루엔설폰아마이드메틸티오톨루엔P-톨루엔설폰 산

관련 반응

214건
반응 기록 만들기
HRID 6690 반응식
HRID 6690반응물로uspto-grants-2006_08
HRID 9886 반응식
HRID 9886반응물로uspto-grants-2006_08
HRID 14357 반응식
HRID 14357반응물로uspto-grants-2010_06
HRID 15207 반응식
HRID 15207반응물로uspto-grants-2010_06
HRID 15209 반응식
HRID 15209반응물로uspto-grants-2010_06
HRID 15213 반응식
HRID 15213반응물로uspto-grants-2010_06
HRID 28115 반응식
HRID 28115반응물로uspto-grants-1980_09
HRID 64483 반응식
HRID 64483반응물로uspto-grants-2016_09
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화합물 노트

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이 페이지에서기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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새 노트새 반응견적 요청하기
Kovats Retention Index · 2건

1082

1048;1048;1047;1048

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)
인화점
155 °F · 155 °F
저장 조건
30 °C · Store below +30°C.
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
융합된 고체
산도 계수 (pKa)
1 · pK1:6.52 (25°C)
색상
흰색에서 노란색으로
수용성
약간 용해됨
Merck
14 · 14,9325
BRN
605761 · 605761
Henry's Law Constant
2.7 · 2.7×10-2 mol/(m3Pa) at 25℃, HSDB (2015)
안정성
냄새나고 공기에 민감함
InChI
1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
InChIKey
WLHCBQAPPJAULW-UHFFFAOYSA-N
SMILES
Cc1ccc(S)cc1
LogP
2.98 · 2.980 (est)
NIST
4 · Benzenethiol, 4-methyl-(106-45-6)
EPA
4 · Benzenethiol, 4-methyl- (106-45-6)

화학적 성질

White or colorless solid melt

When 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.

Volatilization from Water/Soil · 1건

The Henry's Law constant for 4-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 4-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 6.82(3) for 4-thiocresol indicates that the anionic form of 4-thiocresol will exist in slightly acidic to basic waters and the anionic form is not expected to volatilize from water(SRC). 4-Thiocresol's Henry's Law constant(1) indicates that volatilization of the neutral species from moist soil surfaces may occur(SRC). However, 4-thiocresol in the anionic form is not expected to volatilize. 4-Thiocresol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.807 mm Hg(4).

Non-Human Toxicity ExcerptsPoisonous by intraperitoneal route.
Environmental Abiotic Degradation · 1건

The rate constant for the vapor-phase reaction of 4-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 approximately 27 hrs at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 4-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 4-thiocresol may occur through inhalation and dermal contact with this compound at workplaces where 4-thiocresol is produced. (SRC)
Environmental Fate/Exposure Summary · 1건

4-Thiocresol's possible production as an antiseptic may result in its release to the environment through various waste streams. If released to air, a vapor pressure of 0.807 mm Hg at 25 °C indicates 4-thiocresol will exist solely in the vapor phase in the ambient atmosphere. Vapor-phase 4-thiocresol will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the 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, 4-thiocresol is expected to have moderate mobility based upon an estimated Koc of 430. The pKa of 4-thiocresol is 6.82 indicating that the anionic form of 4-thiocresol will exist in slightly acidic to basic soils and these anions are expected to have higher mobility than the neutral species. Volatilization 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 will not occur. 4-Thiocresol is not expected to volatilize from dry soil surfaces based upon its vapor pressure. If released into water, 4-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 4-thiocresol will exist in slightly acidic to basic waters and the anionic form will 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 expec

Non-Human Toxicity ValuesLD50 Mouse ip 200 mg/kg

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
hazard_code
Xi,Xn
safety_code
26-36-36/37/39-60-36/37-9
포장분류
III
위험 등급
6.1
F 고인화성물질
13
위험 참고 사항
Harmful/Stench
Hazard Classifications
Eye Irrit. 2
스토리지 클래스
11 - Combustible Solids
유해 물질 데이터
106-45-6(Hazardous Substances Data)
p-클로로톨루엔
p-톨루이딘
톨루엔술폰산소다

하류 제품

5-메틸-1-벤조티오펜-2-카르발데히드P-톨루엔설핀산2-[(4-메틸페닐)티오]-5-니트로벤잘데하이드6-Nitroveratraldehyde4-톨루엔설포닐라세틱산2-[(4-Methylphenyl)sulfonyl]ethanol2,2'-[[9,10-Dihydro-9,10-dioxo-6-[(4-methylphenyl)thio]anthracene-1,4-diyl]diimino]bis[5-methylbenzenesulfonic acid sodium] salt