5-Methylthiophene-2-carboxylic acid (HCID 74713)

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 Å²
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: 135 · 135-138 °C(lit.)
끓는 점: 229.75 °C · 229.75°C (rough estimate)
밀도: 1.365 · 1.365 (estimate)
굴절률: 1.53 · 1.5300 (estimate)
저장 조건: 2 · 2-8°C(protect from light)
물리적 상태: 액체
산도 계수 (pKa): 3.71 · 3.71±0.10(Predicted)
색상: 투명한
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

GHS 분류

GHS Classification · 4건

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: 29309090
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 · 1건

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].