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로다닌

Rhodanine

HCID 1201546
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
141-84-4
표준 SMILES
O=C1CSC(=S)N1
InChIKey
KIWUVOGUEXMXSV-UHFFFAOYSA-N
분자식
C3H3NOS2
평균 분자량
133.2 g/mol
단동위원소 질량
132.96560572

개요

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

이름 및 식별자

우선 이름
Rhodanine
IUPAC
2-sulfanylidene-1,3-thiazolidin-4-one
현지명
로다닌
영어명
Rhodanine
분자식
C3H3NOS2
분자량
133.19

이름 및 동의어

RHODANINE141-84-42-thioxothiazolidin-4-one2-Thioxo-4-thiazolidinone4-Thiazolidinone, 2-thioxo-Rhodaninic acidRhodaninRhodanic acid4-Oxo-2-thioxothiazoline2-Thio-4-ketothiazolidineRodaninUSAF HA-2
이름 더 보기
로다닌AKOS BBS-00000851Argentonusafha-2RSOdanin
4-Thiazolidinone-2-thione4-Oxo-2-thionothiazolidine4-Oxo-2-thiothiazolidin4-Thioxo-4-thiazolidone2,4-Thiazolidinedione, 2-thio-7O50LKL2G8NSC-1899DTXSID4026002

데이터베이스 식별자

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

물성

구조 계산 물성보충 중

XLogP
0.7
극성 표면적
86.5 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
0
무거운 원자 수
7
형식 전하
0
복잡도
122

실험 및 물리화학적 성질

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

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

0.868

BULK DENSITY 0.617

Color/Form · 2건

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

LIGHT YELLOW PRISMS FROM ALCOHOL

Solubility · 4건

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 · 2건

335.3 °F (NTP, 1992)

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

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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.

안전 및 보호

First Aid

화학 및 산업

용도 및 제조

Uses · 4건

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 · 2건

(1977) No Data

(1979) No Data

U.S. Imports · 2건

(1977) No Data

(1979) No Data

U.S. Production · 2건

(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
응용 분야 · 2건

용도In 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.

일반 설명Light yellow crystals. Density 0.868 g / cm3. Melting point 168.5°C. May explode on rapid heating.

상·하류 제품 정보

하류 제품

2-Morpholin-4-yl-1,3-thiazol-4(5H)-oneAKOS B018337로다닌-3-아세트산

관련 반응

341건
반응 기록 만들기
HRID 2935 반응식
HRID 2935반응물로uspto-grants-1998_03
HRID 2936 반응식
HRID 2936반응물로uspto-grants-1998_03
HRID 2949 반응식
HRID 2949반응물로uspto-grants-1998_03
HRID 6170 반응식
HRID 6170반응물로uspto-grants-1993_09
HRID 6175 반응식
HRID 6175반응물로uspto-grants-1993_09
HRID 87695 반응식
HRID 87695반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 106021 반응식
HRID 106021반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 107075 반응식
HRID 107075반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
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화합물 노트

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Physical Description · 2건

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

물리화학적 성질

녹는점
165 · 165-169 °C(lit.)
밀도
0.868 · 0.868
굴절률
1.5231 · 1.5231 (estimate)
저장 조건
-20 °C · -20°C
용해도
0.5 g/10mL, · 메탄올: 용해성0.5g/10mL, 투명, 무색~녹황색
물리적 상태
미세 결정성 분말
산도 계수 (pKa)
pK (25°) 5.52
색상
밝은 노란색에서 베이지색까지
수용성
뜨거운 물에 용해됨
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
NIST
2 · 2-Thioxo-4-thiazolidinone(141-84-4)
EPA
Rhodanine (141-84-4)

화학적 성질

light yellow to beige fine crystalline powder

· 1건

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 · 1건

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 · 1건

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) · 1건

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)

독성 정보

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

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.

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
VI7700000
ridadr
3288
HS 번호
29341000
risk_code
22-41
hazard_code
Xn
safety_code
22-26-39
포장분류
II
위험 등급
6.1(a)
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2
스토리지 클래스
11 - Combustible Solids
유해 물질 데이터
141-84-4(Hazardous Substances Data)
4-Thiazolidinone, 5-[(4-methoxyphenyl)methylene]-2-thioxo-, (5Z)-
5-[(Z,2E)-3-Phenyl-2-propenylidene]-2-thioxo-1,3-thiazolan-4-one
AKOS B018316
(Z)-5-(3,5-di-tert-butyl-4-hydroxybenzylidene)-2-thioxothiazolidin-4-one
4-Thiazolidinone,5-[(2-chlorophenyl)methylene]-2-thioxo-
3-Amino-5-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-2-thioxo-thiazolidin-4-one
AKOS B018339
AKOS B018327