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ロダニン

Rhodanine

HCID 1201546
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
141-84-4
標準SMILES
O=C1CSC(=S)N1
InChIKey
KIWUVOGUEXMXSV-UHFFFAOYSA-N
分子式
C3H3NOS2
平均分子量
133.2 g/mol
単同位体質量
132.96560572

概要

Rhodanine appears as light yellow crystals. Density 0.868 g / cm3. Melting point 168.5 °C. May explode on rapid heating.

名称と識別子

優先名称
Rhodanine
IUPAC
2-sulfanylidene-1,3-thiazolidin-4-one
現地名
ロダニン
英語名
Rhodanine
分子式
C3H3NOS2
分子量
133.19

名称と別名

RHODANINE141-84-42-thioxothiazolidin-4-one2-Thioxo-4-thiazolidinone4-Thiazolidinone, 2-thioxo-Rhodaninic acidRhodaninRhodanic acid4-Oxo-2-thioxothiazoline2-Thio-4-ketothiazolidineRodaninUSAF HA-2
名称をさらに表示
ロダニン2-チオキソチアゾリジン-4-オンロダニン酸2-チオキソ-4-チアゾリジノンローダニン4-オキソ-1,3-チアゾリジン-2-チオン2-チオキソ-1,3-チアゾリジン-4-オンAKOS BBS-00000851Argentonusafha-2RSOdanin
4-Thiazolidinone-2-thione4-Oxo-2-thionothiazolidine4-Oxo-2-thiothiazolidin4-Thioxo-4-thiazolidone2,4-Thiazolidinedione, 2-thio-7O50LKL2G8NSC-1899DTXSID4026002

データベース識別子

CAS
141-84-4、6913-23-1
PubChem CID
1201546
DTXSID
DTXSID4026002
ChEMBL
CHEMBL224633
ChEBI
CHEBI:8830
UNII
7O50LKL2G8
EC Number
205-505-1
Nikkaji
J5.808D

物性

構造計算による物性補完中

XLogP
0.7
極性表面積
86.5 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
0
重原子数
7
形式電荷
0
複雑度
122

実験および物理化学的性質

Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesCrystal structure
Density · 3 件

0.868 (NTP, 1992) - Less dense than water; will float

0.868

BULK DENSITY 0.617

Color/Form · 2 件

PALE YELLOW CRYSTALS (LONG BLADES) FROM GLACIAL ACETIC ACID OR WATER

LIGHT YELLOW PRISMS FROM ALCOHOL

Solubility · 4 件

Very soluble (NTP, 1992)

FREELY SOL IN BOILING WATER, IN METHANOL, ETHANOL, DIMETHYLFORMAMIDE, ETHER, ALKALIES, AMMONIA, HOT ACETIC ACID

SLIGHTLY SOL IN WATER; INSOL IN PETROLEUM ETHER

>20 [ug/mL] (The mean of the results at pH 7.4)

Endocrine DisruptorsPotential endocrine disrupting compound
DecompositionDANGEROUS; WHEN HEATED TO DECOMPOSITION, IT EMITS HIGHLY TOXIC FUMES OF /NITROGEN OXIDES AND SULFUR OXIDES/.
Melting Point · 2 件

335.3 °F (NTP, 1992)

168.5 °C (CAPILLARY); 170.5-171 °C (HOT STAGE)

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 · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 4-Thiazolidinone, 2-thioxo-

2-Thioxo-4-thiazolidinone: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryEmergency treatment: Irritants; [HSDB] Toxic by ingestion; [Hawley] May explode from rapid heating; [Merck Index] An irritant that may cause serious eye injury; [MSDSonline]
Reactive GroupAmides and Imides
Reactivity ProfileRHODANINE may generate hydrogen sulfide with acids. May generate heat and hydrogen gas with alkali metals, nitrides, hydrides, and other strong reducing agents.
Air and Water ReactionsWater soluble.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Explosive Limits and PotentialMAY EXPLODE WHEN HEATED TO 166 °C.

安全と保護具

First Aid

化学と産業

用途と製造

Uses · 4 件

Used as a fungicide, laboratory reagent, and intermediate for phenylalanine and cyanine dyes; Not produced commercially in the US; [HSDB]

Farming (Pesticides) [Category: Industry]

FUNGICIDE

CHEMICAL INTERMEDIATE FOR PHENYLALANINE & CYANINE DYES; LABORATORY REAGENT

U.S. Exports · 2 件

(1977) No Data

(1979) No Data

U.S. Imports · 2 件

(1977) No Data

(1979) No Data

U.S. Production · 2 件

(1977) NOT PRODUCED COMMERCIALLY IN US

(1979) NOT PRODUCED COMMERCIALLY IN US

Methods of ManufacturingREACTION OF SODIUM CHLOROACETATE WITH AMMONIUM DITHIOCARBAMATE
General Manufacturing Information4-Thiazolidinone, 2-thioxo-: ACTIVE
応用分野 · 3 件

用途有機合成原料。

使用In the case of reagents containing several potential donor atoms, one of the first steps in the study of complex formation is the specification of the functional groups which actually participate in the complexation reaction. The literature on rhodanine derivatives provides a good example of such examinations.

一般的な説明Light yellow crystals. Density 0.868 g / cm3. Melting point 168.5°C. May explode on rapid heating.

調製方法

純化方法Crystallise rhodanine from glacial acetic acid or water. It is used to estimate Ag and gallic acid [Thies & Fischer Microchimica Acta 809 1973]. [Beilstein 27 H 242, 27 I 309, 27 II 288, 27 III/IV 3188.]

上流・下流製品情報

関連反応

341 件
反応記録を作成
HRID 2935 の反応式
HRID 2935反応物としてuspto-grants-1998_03
HRID 2936 の反応式
HRID 2936反応物としてuspto-grants-1998_03
HRID 2949 の反応式
HRID 2949反応物としてuspto-grants-1998_03
HRID 6170 の反応式
HRID 6170反応物としてuspto-grants-1993_09
HRID 6175 の反応式
HRID 6175反応物としてuspto-grants-1993_09
HRID 87695 の反応式
HRID 87695反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 106021 の反応式
HRID 106021反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 107075 の反応式
HRID 107075反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
1 / 43 ページ

化合物ノート

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Physical Description · 2 件

Rhodanine appears as light yellow crystals. Density 0.868 g / cm3. Melting point 168.5 °C. May explode on rapid heating.

Pale yellow solid; [Merck Index] Light yellow powder; [MSDSonline]

Dissociation ConstantsK AT 25 °C: 3X10-6

物理化学的性質

融点
165 · 165-169 °C(lit.)
比重(密度)
0.868 · 0.868
屈折率
1.5231 · 1.5231 (estimate)
貯蔵温度
-20 °C · -20°C
溶解性
0.5 g/10mL、透明、無色～黄緑色 · メタノール：可溶0.5g/10mL、透明、無色～黄緑色
外見
微結晶性粉末
酸解離定数(Pka)
pK (25°) 5.52
色
ライトイエローからベージュ
水溶解度
熱湯に溶ける
Merck
14 · 14,8184
BRN
110701 · 110701
InChI
InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
InChIKey
KIWUVOGUEXMXSV-UHFFFAOYSA-N
SMILES
S1CC(=O)NC1=S
CAS データベース
141 · 141-84-4(CAS DataBase Reference)
NISTの化学物質情報
2 · 2-Thioxo-4-thiazolidinone(141-84-4)
EPAの化学物質情報
Rhodanine (141-84-4)

化学的性質

化学的特性light yellow to beige fine crystalline powder

· 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Storage Conditions · 1 件

MATERIALS WHICH ARE TOXIC AS STORED OR WHICH CAN DECOMPOSE INTO TOXIC COMPONENTS...SHOULD BE STORED IN A COOL, WELL VENTILATED PLACE, OUT OF THE DIRECT RAYS OF THE SUN, AWAY FROM AREAS OF HIGH FIRE HAZARD, AND SHOULD BE PERIODICALLY INSPECTED. INCOMPATIBLE MATERIALS SHOULD BE ISOLATED...

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Dampen spilled material with alcohol to avoid dust, then transfer material to a suitable container. Use absorbent paper dampened with alcohol to pick up remaining material. Wash surface well with soap and water. Seal all wastes in vapor-tight plastic bags for eventual disposal.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

毒性情報

Human Toxicity Excerpts...toxic by ingestion.
Non-Human Toxicity Excerpts · 1 件

Rhodanine was tested for mutagenicity in the Salmonella/microsome preincubation assay using a protocol approved by the National Toxicology Program. Rhodanine was tested over a wide range of doses (0, 10, 33, 100, 333, and 1000 ug/plate) in four Salmonella typhimurium strains (TA98, TA100, TA1535, and TA1537) in the presence and absence of Aroclor-induced rat or hamster liver S9. Rhodanine was negative in these tests and the highest ineffective dose level tested in any Salmonella tester strain was 1000 ug/plate.

安全データ

wgk
3
tsca
TSCA listed
rtecs
VI7700000
ridadr
3288
hs_code
29341000
risk_code
22-41
化審法
(5)-3410
hazard_code
Xn
safety_code
22-26-39
hazard_class
6.1(a)
packing_group
II
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2
ストレージクラス
11 - Combustible Solids
有毒物質データの
141-84-4(Hazardous Substances Data)

下流製品

2-モルホリノチアゾール-4(5H)-オン(5E)-2-メルカプト-5-(2-メチルベンジリデン)-1,3-チアゾール-4(5H)-オンロダニン-3-酢酸4-Thiazolidinone, 5-[(4-methoxyphenyl)methylene]-2-thioxo-, (5Z)-5-[(Z,2E)-3-Phenyl-2-propenylidene]-2-thioxo-1,3-thiazolan-4-one(5E)-5-(2-ヒドロキシ-3-メトキシベンジリデン)-2-メルカプト-1,3-チアゾール-4(5H)-オン(Z)-5-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2-thioxothiazolidin-4-one4-Thiazolidinone,5-[(2-chlorophenyl)methylene]-2-thioxo-3-Amino-5-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-2-thioxo-thiazolidin-4-one(5E)-2-メルカプト-5-(4-メチルベンジリデン)-1,3-チアゾール-4(5H)-オン(5E)-5-(3,4-ジメトキシベンジリデン)-2-メルカプト-1,3-チアゾール-4(5H)-オン