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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 62
실험 및 물리화학적 성질
Boiling Point
195 °C @ 760 mm Hg
195 °C @760 [mm Hg]
Vapor Pressure
0.8 [mmHg]
0.807 mm Hg @ 25 °C
0.807 [mm Hg] @25 °C
Kovats Retention Index
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
안전 및 규제
GHS 분류
GHS Classification
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
안전 및 보호
Disposal Methods
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)
0.66 [mg/m3]
7.2 [mg/m3]
43 [mg/m3]
독성 정보
Environmental Fate
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).
Soil Adsorption/Mobility
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.
Environmental Bioconcentration
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
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).
Environmental Abiotic Degradation
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).
Environmental Fate/Exposure Summary
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
규제 정보
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)
화학 및 산업
용도 및 제조
Uses
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/
응용 분야
용도p-Thiocresol is used as a pharmaceutical intermediate.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
관련 반응
연결된 노트
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