기본 정보
- 표준 SMILES
CCOS(=O)(=O)c1ccc(C)cc1- InChIKey
VRZVPALEJCLXPR-UHFFFAOYSA-N- 분자식
- C9H12O3S
- 평균 분자량
- 200.26 g/mol
- 단동위원소 질량
- 200.05071524
이름 및 식별자
- 우선 이름
- Ethyl p-methylbenzenesulfonate
- IUPAC
- ethyl 4-methylbenzenesulfonate
- 현지명
- 에틸 P-톨루엔설포네이트
- 영어명
- Ethyl p-toluenesulfonate
- 분자식
- C9H12O3S
- 분자량
- 200.25
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
80-40-0- PubChem CID
- 6638
- DTXSID
DTXSID2058833- UNII
- 2160N0YURF
- EC Number
- 201-276-7
- Nikkaji
- J3.853I
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 51.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 232
실험 및 물리화학적 성질
Color/Form
MONOCLINIC CRYSTALS
MONOCLINIC PRISMS FROM ACETIC ACID, ETHYL ACETATE
Solubility
INSOL IN WATER; SOL IN ALC, ETHER, HOT ACETIC ACID
SOL IN HOT ETHYL ACETATE
물리화학적 성질
- 녹는점
- 29 · 29-33 °C(lit.)
- 끓는 점
- 158 · 158-162 °C10 mm Hg(lit.)
- 밀도
- 1.174 g/mL · 1.174 g/mL at 25 °C(lit.)
- 증기압
- 0.6 hPa · 0.6 hPa (14 °C)
- 굴절률
- 20 · n20/D 1.511(lit.)
- 인화점
- 316 °F · 316 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 1.24 g/L · 1.24g/L
- 물리적 상태
- 녹은 후에 액체
- 색상
- 무색투명~엷은 갈색
- 수용성
- 불용성
- Merck
- 14 · 14,3858
- BRN
- 611213 · 611213
- InChI
- 1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
- InChIKey
- VRZVPALEJCLXPR-UHFFFAOYSA-N
- SMILES
- CCOS(=O)(=O)c1ccc(C)cc1
- NIST
- 4 · Benzenesulfonic acid, 4-methyl-, ethyl ester(80-40-0)
- EPA
- 4 · Benzenesulfonic acid, 4-methyl-, ethyl ester (80-40-0)
화학적 성질
Clear colorless to brownish liquid after melting
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.6% (1 of 169) of reports.
Danger
H301 (65.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 169 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzenesulfonic acid, 4-methyl-, ethyl ester
Benzenesulfonic acid, 4-methyl-, ethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
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.
독성 정보
Non-Human Toxicity Excerpts
MUTAGENICITY: MUTATION RESEARCH 87: 211 (1981). DNA REPAIR-DEFICIENT BACTERIAL TESTS: POSITIVE.
65 MG/KG ADMIN SC TO BD RATS WEEKLY FOR 50 WK; 3/11 DEVELOPED LOCAL SARCOMAS AFTER 600 DAYS. /FROM TABLE/
Several direct acting mutagens were tested for mutagenic activity in adult Drosophila melanogaster when administered in feeding or as an injected dose. An inhibitor or cytochrome p450, 1-phenylimidazole, administered at concentrations of 2.5, 4 and 10 mmol, was not mutagenic in Drosophila. Methyl-p-toluenesulfonate applied orally was a weak mutagen. When administered simultaneously with 1-phenylimidazole, a concentration dependent increase was noted in mutagenic activity of methyl-p-toluenesulfonate. Following injection, mutagenesis by methyl-p-toluenesulfonate was considerable. Ethyl-p-toluenesulfonate demonstrated marginal mutagenesis in Drosophila when orally applied but was decidedly mutagenic on injection. Simultaneous treatment with 4 mmol 1-phenylimidazole and 1 mmole of ethyl-p-toluenesulfonate did not alter mutagenesis nor did treatment with diethylmaleate (glutathione depletion). Combined treatment with 2 mmol ethyl-p-toluenesulfonate and 2 mmol 1-phenylimidazole produced a statistically significant increase in mutagenesis. /It was concluded/ that weak mutagenesis by p-toluenesulfonates after feeding experiments compared to considerable effects after injection suggests metabolic deactivation in the gut.
The cancerogenic activity of 12 direct alkylating substances was tested in 535 BD rats. Local sarcomas were produced by the subcutaneous injections once a week of p-toluene sulfonic acid methylester. Only a jew tumors were observed following treatment with p-toluene sulfonic acid ethylester and p-toluenesulfonic acid butylester were not cancerogenic.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XT6825000
- ridadr
- UN2811
- HS 번호
- 29041000
- risk_code
- 36/37/38-40-22
- hazard_code
- Xi,Xn
- safety_code
- 26-45-36/37/39
- 포장분류
- III
- 위험 등급
- 6.1
- 기존화학 물질
- 97-3-10
- F 고인화성물질
- 21
- 자연 발화 온도
- 500 °C
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
- 유해 물질 데이터
- 80-40-0(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used as plasticizer for cellulose acetate and as an ethylating agent; [Hawley]
PLASTICIZER FOR CELLULOSE ACETATE; ETHYLATING AGENT
응용 분야
용도Ethyl p-toluenesulfonate can be used in the manufacture of organic synthesis, and also can be used as intermediate of methylation reagent and sensitive material. It also is flexibilizer of cellulose acetate.
일반 설명Ethyl p-toluenesulfonate (EPTS), used as a potent alkylating agent in the modern pharmaceutical industry, is classified as a potential genotoxic impurity. It is an alkyl sulfonate formed by the reaction of ethanol with p-toluenesulfonic acid during the production of active pharmaceutical ingredients. Because EPTS has the ability to alkylate DNA, it may pose risks such as carcinogenicity and teratogenicity; therefore, its content must be strictly controlled[1].
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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