기본 정보
- 표준 SMILES
CC(=O)S- InChIKey
DUYAAUVXQSMXQP-UHFFFAOYSA-N- 분자식
- C2H4OS
- 평균 분자량
- 76.12 g/mol
- 단동위원소 질량
- 75.99828575
개요
Thioacetic acid appears as a clear,yellow liquid with a strong, unpleasant odor. May be toxic by ingestion, inhalation and skin absorption. Irritating to skin and eyes. Used to make other chemicals.
이름 및 식별자
- 우선 이름
- Thioacetic acid
- IUPAC
- ethanethioic S-acid
- 현지명
- 티오초산
- 영어명
- Thioacetic acid
- 분자식
- C2H4OS
- 분자량
- 76.12
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
507-09-5- PubChem CID
- 10484
- DTXSID
DTXSID5060142- ChEBI
CHEBI:16555- UNII
- PS92MLC0FQ
- EC Number
- 208-063-8
- Nikkaji
- J35.909B
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 18.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 4
- 형식 전하
- 0
- 복잡도
- 33
실험 및 물리화학적 성질
Chemical Classes
Other Classes -> Organic Acids
Flammable agents - 3rd degree
Density
1.063-1.067
1.064 @25 °C
Solubility
Soluble in water, diethyl ether and acetone
Soluble (in ethanol)
Boiling Point
88.00 °C. @ 760.00 mm Hg
88-93 °C
93 °C @760 [mm Hg]
Physical Description
Thioacetic acid appears as a clear,yellow liquid with a strong, unpleasant odor. May be toxic by ingestion, inhalation and skin absorption. Irritating to skin and eyes. Used to make other chemicals.
Liquid
Yellow liquid with a pungent odor; [Merck Index] Colorless or pale yellow liquid; [Alfa Aesar MSDS]
Liquid
Pale yellow liquid; Cooked brown and roasted meat aroma
물리화학적 성질
- 녹는점
- -17 °C · -17 °C
- 끓는 점
- 97 °C · 97 °C
- 밀도
- 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
- 증기압
- 1 hPa · 1 hPa (20 °C)
- FEMA
- 4210 · 4210 | THIOACETIC ACID
- 굴절률
- 20 · n20/D 1.465(lit.)
- 인화점
- 52 °F · 52 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 27 g/l · 27g/l(느린 분해)
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 3.33 · 3.33(at 25℃)
- 색상
- 무색~담황색 투명
- 수소이온지수(pH)
- 1.8 · 1.8 (100g/l, H2O, 20℃)Hydrolysis
- 냄새
- 0.01 % · 프로필렌 글리콜 중 0.01%. 요리 구운 고기 탄
- 냄새 유형
- 고기가 많은
- 생물학적 소스
- synthetic
- 수용성
- 27 g/L · 27g/L(15℃)(가수분해)
- Merck
- 14 · 14,9320
- JECFA Number
- 1676 · 1676
- BRN
- 773684 · 773684
- Dielectric constant
- 13 · 13.0(20℃)
- 안정성
- 안정적인. 가연성. 금속, 강한 산화제와 호환되지 않습니다.
- InChI
- 1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)
- InChIKey
- DUYAAUVXQSMXQP-UHFFFAOYSA-N
- SMILES
- CC(S)=O
- LogP
- 0.14 · 0.14
- NIST
- Ethanethioic acid(507-09-5)
- EPA
- Ethanethioic acid (507-09-5)
화학적 성질
colourless fuming liquid with an unpleasant odour
안전 및 규제
GHS 분류
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P272, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 176 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Ethanethioic acid
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Ethanethioic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanethioic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 25-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12473
Ethanethioic acid: HSNO Approval: HSR001051 Approved with controls
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
Hazards Summary
Causes other liver changes, changes in urine composition, and hypoglycemia in 10-week dermal studies of rats; [RTECS] A skin and eye irritant; [CAMEO] Safe when used as a flavoring agent in food; [JECFA] Causes severe skin burns and eye damage; [Sigma-Aldrich MSDS] May cause skin sensitization; May cause chemical pneumonitis; [Alfa Aesar MSDS] Search for (507-09-5[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no results; [PubMed]
Reactivity Profile
THIOACETIC ACID is a thio organic acid. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid.
DOT Hazard Classification
Thioacetic acid
UN2436
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable agents - 3rd degree
안전 및 보호
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
General First Aid:
Isolation and Evacuation
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Immediate precautionary measure
Protective Action Criteria (PAC)
1.1 [mg/m3]
12 [mg/m3]
69 [mg/m3]
독성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AJ5600000
- ridadr
- UN 2436
- 독성
- LD50 orally in Rabbit: 200 - 350 mg/kg
- HS 번호
- 29309070
- risk_code
- 11-34-22-43-41
- hazard_code
- F,C,Xn
- safety_code
- 9-16-26-36/37/39-45-28-23
- 포장분류
- II
- 위험 등급
- 3
- 기존화학 물질
- KE-13215
- F 고인화성물질
- 13-19
- Hazard Classifications
- Acute Tox. 3 OralAcute Tox. 4 InhalationEye Dam. 1Flam. Liq. 2Skin Sens. 1
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
응용 분야
용도Thioacetic acid is a reagent for introduction of the thiol group into organic molecules. It is used as flavor & Fragrance Intermediates. It is used to manufacture captopril(antihypertension) and spironolac-tone (diuretic).
일반 설명A clear,yellow liquid with a strong, unpleasant odor. May be toxic by ingestion, inhalation and skin absorption. Irritating to skin and eyes. Flash point near 50°F. Used to make other chemicals.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom.
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