基本情報
- 標準SMILES
CCOS(=O)(=O)c1ccc(C)cc1- InChIKey
VRZVPALEJCLXPR-UHFFFAOYSA-N- 分子式
- C9H12O3S
- 平均分子量
- 200.26 g/mol
- 単同位体質量
- 200.05071524
名称と識別子
- 優先名称
- Ethyl p-methylbenzenesulfonate
- IUPAC
- ethyl 4-methylbenzenesulfonate
- 現地名
- p-トルエンスルホン酸エチル
- 英語名
- Ethyl p-toluenesulfonate
- 分子式
- C9H12O3S
- 分子量
- 200.25
名称と別名
名称をさらに表示
データベース識別子
- CAS
80-40-0- PubChem CID
- 6638
- DTXSID
DTXSID2058833- UNII
- 2160N0YURF
- EC Number
- 201-276-7
- Nikkaji
- J3.853I
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 51.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 232
実験および物理化学的性質
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
物理化学的性質
- 融点
- 29 · 29-33 °C(lit.)
- 沸点
- 158 · 158-162 °C10 mm Hg(lit.)
- 比重(密度)
- 1.174 g/mL · 1.174 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.6 hPa · 0.6 hPa (14 °C)
- 屈折率
- 20 · n20/D 1.511(lit.)
- 闪点
- 316 °F · 316 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 1.24 g/リットル · 1.24g/リットル
- 外見
- 融解後の液体
- 色
- 無色透明~淡褐色
- 水溶解度
- 不溶性
- 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
- CAS データベース
- 80 · 80-40-0(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · Benzenesulfonic acid, 4-methyl-, ethyl ester(80-40-0)
- EPAの化学物質情報
- 4 · Benzenesulfonic acid, 4-methyl-, ethyl ester (80-40-0)
化学的性質
化学的特性Clear colorless to brownish liquid after melting
安全と法規制
GHS分類
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.
危険有害性情報
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.
安全と保護具
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.
毒性情報
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.
安全データ
- F
- 21
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- XT6825000
- ridadr
- UN2811
- hs_code
- 29041000
- risk_code
- 36/37/38-40-22
- 化審法
- (3)-1896
- 消防法
- 危-4-3-III
- hazard_code
- Xi,Xn
- safety_code
- 26-45-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- 自然発火温度
- 500 °C
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 80-40-0(Hazardous Substances Data)
化学と産業
用途と製造
Uses
Used as plasticizer for cellulose acetate and as an ethylating agent; [Hawley]
PLASTICIZER FOR CELLULOSE ACETATE; ETHYLATING AGENT
応用分野
使用Ethyl 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.
一般的な説明Ethyl 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].
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