基本情報
- CAS
26172-54-3- 標準SMILES
Cl.Cn1sccc1=O- InChIKey
SJXPQSRCFCPWQQ-UHFFFAOYSA-N- 分子式
- C4H6ClNOS
- 平均分子量
- 151.62 g/mol
- 単同位体質量
- 150.9858627
名称と識別子
- 優先名称
- 2-Methyl-4-isothiazolin-3-one hydrochloride
- IUPAC
- 2-methyl-1,2-thiazol-3-one;hydrochloride
- 現地名
- 2-メチルイソチアゾロン塩酸塩
- 英語名
- 2-Methyl-4-isothiazolin-3-one hydrochloride
- 分子式
- C4H6ClNOS
- 分子量
- 151.61
名称と別名
名称をさらに表示
データベース識別子
- CAS
26172-54-3- PubChem CID
- 117746
- DTXSID
DTXSID1040740- ChEMBL
CHEMBL1438592- UNII
- 3G9PNZ5P41
- EC Number
- 247-499-3
物性
構造計算による物性
- 極性表面積
- 45.6 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 121
実験および物理化学的性質
物理化学的性質
- 融点
- 165 · 165-170°
- 比重(密度)
- 1.551 at · 1.551 at 21℃
- 蒸気圧
- 0.777 · 0.777-1Pa at 20-25℃
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- DMSO (Slightly), Methanol (Slightly)
- 外見
- Solid
- 色
- White to Off-White
- BRN
- 3993054 · 3993054
- 安定性
- Hygroscopic
- 主な用途
- 微生物学
- InChI
- InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H
- InChIKey
- SJXPQSRCFCPWQQ-UHFFFAOYSA-N
- SMILES
- O=C1C=CSN1C.Cl
- LogP
- -0.44 at · -0.44 at 20℃ and pH2
- 表面張力
- 71.3 mN/m · 71.3mN/m at 1g/L and 20℃
- CAS データベース
- 26172 · 26172-54-3(CAS DataBase Reference)
- EPAの化学物質情報
- 3 · 3(2H)-Isothiazolone, 2-methyl-, hydrochloride (26172-54-3)
安全と法規制
GHS分類
GHS Classification
Danger
H301 (67.1%): Toxic if swallowed [Danger Acute toxicity, oral];H310+H330 (61.2%): Fatal in contact with skin or if inhaled [Danger Acute toxicity, dermal; acute toxicity, inhalation];H310 (61.2%): Fatal in contact with skin [Danger Acute toxicity, dermal];H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (67.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H330 (61.2%): Fatal if inhaled [Danger Acute toxicity, inhalation];H334 (32.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory];H400 (66.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (67.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P233, 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, P342+P316, P361+P364, P362+P364, P363, P391, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 170 reports by companies from 6 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.
危険有害性情報
Regulatory Information
Chemical: 3(2H)-Isothiazolone, 2-methyl-, hydrochloride
Status: Active Update: 24-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23630
3(2H)-Isothiazolone, 2-methyl-, hydrochloride: 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.
Other Safety Information
IMAP assessments - 3(2H)-Isothiazolone, 2-methyl-, hydrochloride: Human health tier II assessment;IMAP assessments - Isothiazolinones: Human health tier III assessment;IMAP assessments - Methylisothiazolinone preservatives and industrial biocides: Environment tier II assessment
Hazard Classes and Categories
Acute Tox. 3 (67.1%);Acute Tox. 2 (61.2%);Skin Corr. 1A (100%);Skin Sens. 1 (100%);Eye Dam. 1 (67.1%);Acute Tox. 2 (61.2%);Resp. Sens. 1 (32.9%);Aquatic Acute 1 (66.5%);Aquatic Chronic 1 (67.1%)
Acute toxicity (ingestion) - category 3;Acute toxicity (dermal) - category 3;Acute toxicity (inhalation) - category 2;Skin corrosion - category 1B;Skin sensitisation - category 1A
法規制情報
Regulatory Information
Chemical: 3(2H)-Isothiazolone, 2-methyl-, hydrochloride
Status: Active Update: 24-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23630
3(2H)-Isothiazolone, 2-methyl-, hydrochloride: 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.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1759 8/PG 2
- hs_code
- 2934100090
- risk_code
- 34-42/43
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8, 6.1
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1ASkin Sens. 1
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
薬理情報
MeSH Pharmacological Classification
Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.
Substances used on inanimate objects that destroy harmful microorganisms or inhibit their activity. Disinfectants are classed as complete, destroying SPORES as well as vegetative forms of microorganisms, or incomplete, destroying only vegetative forms of the organisms. They are distinguished from ANTISEPTICS, which are local anti-infective agents used on humans and other animals. (From Hawley's Condensed Chemical Dictionary, 11th ed)
用途と製造
応用分野
使用2-Methyl-4-isothiazolin-3-one Hydrochloride is an isothiazolinone based biocide and preservative used in personal care products. It is also implicated as an allergen. It is also used for controlling microbial growth in water-containing solution.
一般的な説明2-Methyl-4-isothiazolin-3-one hydrochloride (MIT) is a derivative of the synthetic isothiazolinone.
上流・下流製品情報
上流原料
サプライヤー90 社
関連反応
化合物ノート
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