기본 정보
- 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
이름 더 보기
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 물성
- 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
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]
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
안전 및 규제
GHS 분류
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.
유해성 정보
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
안전 및 보호
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)
독성 정보
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.
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)
화학 및 산업
용도 및 제조
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
응용 분야
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.
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