基本情報
- 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
名称をさらに表示
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
- 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
Density
0.868 (NTP, 1992) - Less dense than water; will float
0.868
BULK DENSITY 0.617
Color/Form
PALE YELLOW CRYSTALS (LONG BLADES) FROM GLACIAL ACETIC ACID OR WATER
LIGHT YELLOW PRISMS FROM ALCOHOL
Solubility
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)
Melting Point
335.3 °F (NTP, 1992)
168.5 °C (CAPILLARY); 170.5-171 °C (HOT STAGE)
Physical Description
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]
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
安全と法規制
GHS分類
GHS Classification
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
Chemical: 4-Thiazolidinone, 2-thioxo-
2-Thioxo-4-thiazolidinone: Does not have an individual approval but may be used under an appropriate group standard
安全と保護具
First Aid
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
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
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)
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
Non-Human Toxicity Excerpts
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)
化学と産業
用途と製造
Uses
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
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
応用分野
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.]
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