5-Methylthiophene-2-carboxylic acid
기본 정보
- CAS
1918-79-2- 표준 SMILES
Cc1ccc(C(=O)O)s1- InChIKey
VCNGNQLPFHVODE-UHFFFAOYSA-N- 분자식
- C6H6O2S
- 평균 분자량
- 142.18 g/mol
- 단동위원소 질량
- 142.00885043
개요
5-Methyl-2-thiophenecarboxylic acid is a thiophenecarboxylic acid.
이름 및 식별자
- 우선 이름
- 5-Methylthiophene-2-carboxylic acid
- IUPAC
- 5-methylthiophene-2-carboxylic acid
- 영어명
- 5-Methyl-2-thiophenecarboxylic acid
- 분자식
- C6H6O2S
- 분자량
- 142.18
이름 및 동의어
1918-79-25-Methylthiophene-2-carboxylic acid5-METHYL-2-THIOPHENECARBOXYLIC ACID2-Thiophenecarboxylic acid, 5-methyl-2-Carboxy-5-methylthiophene5SX6CX4FJB2-Methyl-5-thiophenecarboxylic acidNSC-89698EINECS 217-640-3DTXSID60172712NSC 89698RefChem:537354
이름 더 보기
AKOS B000091TIMTEC-BB SBB004146RARECHEM AL BE 0181Rivaroxaban Impurity 51ethyl-2-thiophenecarboxylic acid5-Methylthiophen-2-carboxylic acid
DTXCID0095203217-640-35-Methyl-2-thenoic AcidMFCD00005439NSC89698UNII-5SX6CX4FJB5-methyl-thiophene-2-carboxylic acidSCHEMBL77302
데이터베이스 식별자
- CAS
1918-79-2- PubChem CID
- 74713
- DTXSID
DTXSID60172712- ChEMBL
CHEMBL4283897- ChEBI
CHEBI:194847- UNII
- 5SX6CX4FJB
- EC Number
- 217-640-3
- Nikkaji
- J124.111G
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 65.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 124
물리화학적 성질
- 녹는점
- 137 °C · 137 °C
- 끓는 점
- 229.75 °C · 229.75°C (rough estimate)
- 밀도
- 1.365 · 1.365 (estimate)
- 굴절률
- 1.53 · 1.5300 (estimate)
- 인화점
- Not applicable
- 저장 조건
- 2 · 2-8°C(protect from light)
- 산도 계수 (pKa)
- 3.71 · 3.71±0.10(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- White to Light yellow to Dark green
- BRN
- 113857 · 113857
- InChI
- InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
- InChIKey
- VCNGNQLPFHVODE-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)SC(C)=CC=1
- NIST
- 5 · 5-Methyl-2-thiophenecarboxylic acid (keto form)(1918-79-2)
화학적 성질
BEIGE CRYSTALLINE POWDER
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)
안전 데이터
- wgk
- 3
- HS 번호
- 2934999090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
응용 분야
용도5-Methyl-2-thiophenecarboxylic acid inhibits the atherosclerotic process in rats and occurs as a volatile constituent of foodstuffs[4]. The compound serves as a ligand coordinating to copper atoms via its carboxylate anions and acts as a precursor in reductions with lithium, ammonia, and ammonium chloride to yield carboxylic acid mixtures for subsequent esterification[5][6]. In oil-containing media, 5-methyl-2-thiophenecarboxylic acid is degraded by the mixed bacterial culture SLPB, with significant reduction observed compared to sterile controls[7].
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하류 제품
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