イソチアゾリノン
Kathon
基本情報
- CAS
55965-84-9- 標準SMILES
Cn1sc(Cl)cc1=O.Cn1sccc1=O- InChIKey
QYYMDNHUJFIDDQ-UHFFFAOYSA-N- 分子式
- C8H9ClN2O2S2
- 平均分子量
- 264.8 g/mol
概要
industrial biocide & cosmetic preservative formulation; contains methylcholoro-isothiazolinone and methylcholoroisothiazolinone
名称と識別子
- 優先名称
- Kathon
- IUPAC
- 5-chloro-2-methyl-1,2-thiazol-3-one;2-methyl-1,2-thiazol-3-one
- 現地名
- イソチアゾリノン
- 英語名
- Methylchloroisothiazolinone/methylisothiazolinone mixture (MCIT/MIT)
- 分子式
- C4H5NOS.C4H4ClNOS
- 分子量
- 264.75
名称と別名
55965-84-9Kathon 886Kathon LX15O9QS218W3(2H)-Isothiazolone, 5-chloro-2-methyl-, mixt. with 2-methyl-3(2H)-isothiazoloneKathon 886 biocideMBC-215RefChem:151011KathonKathon biocideKathon CGKathon 886MW
名称をさらに表示
イソチアゾリノンカトン8862-メチル-5-クロロイソチアゾール-3(2H)-オン/2-メチルイソチアゾール-3(2H)-オンカトン866MW2-メチル-4-イソチアゾリン-3-オン/5-クロロ-2-メチル-4-イソチアゾリン-3-オンIsothiazolinone chloride5-Chloro-2-methyl-3(2H)-isothiazolone with 2-methyl-3(2H)-isothiazoloneCon WTNeoCideSidchem 715CMIT/MIT 1.5CGCMIT/MIT B/PLUSCMI/MI Kathon 886
Zonen FProClin 3002-Methylisothiazol-3(2H)-one compound with 5-chloro-2-methylisothiazol-3(2H)-one(14%in H2O)2-Methylisothiazol-3(2H)-one compound with 5-chloro-2-methylisothiazol-3(2H)-one5-chloro-2-methyl-1,2-thiazol-3-one;2-methyl-1,2-thiazol-3-oneBio-Perge5-Chloro-2-methyl-3(2H)-isothiazolone mixt. with 2-methyl-3(2H)-isothiazoloneKathon WT
データベース識別子
- CAS
55965-84-9- PubChem CID
- 41679
- ChEMBL
CHEMBL108095- EC Number
- 611-341-5、911-418-6、932-593-5
物性
構造計算による物性
- 極性表面積
- 91.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 0
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 277
実験および物理化学的性質
FragrancesFragrance Ingredient (3(2H)_-_Isothiazolone, 5-_chloro-_2-_methyl-_, mixt. with 2-_methyl-_3(2H)_-_isothiazolone) -> IFRA transparency List
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionLiquid
物理化学的性質
- 沸点
- 100.1 ℃ · 100.1℃ at 101.325kPa
- 比重(密度)
- 20 · d20 1.19
- 蒸気圧
- 0.003 · 0.003-17Pa at 20-45℃
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- Chloroform (Soluble), DMSO (Slightly), Methanol (Slightly), Water
- 外見
- Liquid
- 色
- Colorless to light yellow
- PH
- 3.43 at · 3.43 at 20℃ and 10g/L
- InChI
- InChI=1S/C4H4ClNOS.C4H5NOS/c1-6-4(7)2-3(5)8-6;1-5-4(6)2-3-7-5/h2H,1H3;2-3H,1H3
- InChIKey
- QYYMDNHUJFIDDQ-UHFFFAOYSA-N
- SMILES
- O=C1C=C(SN1C)Cl.O=C1C=CSN1C
- LogP
- -0.34 · -0.34-0.81 at 10-30℃ and pH5-9
- 表面張力
- 72.6 · 72.6-73mN/m at 1-1.106g/L and 19.5-20℃
- EPAの化学物質情報
- 5 · 5-Chloro-2-methyl-3(2H)-isothiazolone mixt. with 2-methyl-3(2H)-isothiazolone (55965-84-9)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1945) of reports.
Danger
H301 (99.8%): Toxic if swallowed [Danger Acute toxicity, oral]
危険有害性情報
Regulatory Information
3(2H)-Isothiazolone, 5-chloro-2-methyl-, mixt. with 2-methyl-3(2H)-isothiazolone is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3(2H)-Isothiazolone, 5-chloro-2-methyl-, mixt. with 2-methyl-3(2H)-isothiazolone are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 14-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23870
Mixture of methylchloroisothiazolinone and methylisothiazolinone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationPEC / SN / Other assessments - Common skin sensitisersâhazard classification: Health
Hazard Classes and Categories
Acute Tox. 3 (99.8%)
Acute Tox. 3 (100%)
Acute Tox. 4 (100%)
Acute toxicity (inhalation) - category 2
Acute Tox. 2
安全データ
- 毒性
- LD50 (mg/kg) orally in rabbits: 30; i.p. in male, female rats: 4.6, 4.3; LC50 (6 day) in trout, sunfish (mg/l): 0.14, 0.54; LC50 (8 day dietary) in Bobwhite quail, Peking duck (mg/kg/day): >60, >100 (J. Am. Coll. Toxicol.)
化学と産業
薬理情報
MeSH Pharmacological ClassificationChemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.
用途と製造
U.S. Production2023: <50,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesNot Known or Reasonably Ascertainable
Household ProductsInformation on 63 consumer products that contain Kathon biocide in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing InformationNot Known or Reasonably Ascertainable
応用分野
説明Kathon 886 metalwork fluid is a mixture of the two isothiazoliones contained in Kathon CG, at a 13.9% concentration. It is mainly contained in metalwork fluids. As an active component of Aigezid Ⅱ and contained in a water bath used for phtotographic development, it caused contact dermatitis in a photograph developer.
使用Antimicrobial preservative in cosmetics, hygeine products, paints, emulsions, cutting oils, paper coatings, and water storage and cooling units.
上流・下流製品情報
上流原料
関連反応
2 件
化合物ノート
読み込み中…