5-Chloro-2-thiophenecarboxylic acid (HCID 95048)

이름 및 식별자

우선 이름: 5-Chloro-2-thiophenecarboxylic acid
IUPAC: 5-chlorothiophene-2-carboxylic acid
영어명: 5-Chlorothiophene-2-carboxylic acid
분자식: C5H3ClO2S
분자량: 162.59

이름 및 동의어

5-Chlorothiophene-2-carboxylic acid24065-33-65-Chloro-2-thiophenecarboxylic acid2-Thiophenecarboxylic acid, 5-chloro-XV5SRC3PJ3RIVAROXABAN CTCA IMPURITYNSC-14776DTXSID101788005-CHLOROTHIOPHEN-2-CARBOXYLIC ACIDRIVAROXABAN IMPURITY F [EP IMPURITY]RIVAROXABAN IMPURITY F (EP IMPURITY)RefChem:102336

이름 더 보기

5-Chlorothiophene-2-carboxylicRivaroxaban EP Impurity F5-chloro-2-thiophenecarboxylicaciNSC 14776AKOS B000092Rivaroxaban F

DTXCID301012915-CHLORO-THIOPHENE-2-CARBOXILIC ACID480-060-6607-311-6QZLSBOVWPHXCLT-UHFFFAOYSA-NMFCD000414265-Chlorothiophene-2-carboxylicacid5-Chloro thiophene-2-carboxylic acid

데이터베이스 식별자

CAS: 24065-33-6
PubChem CID: 95048
DTXSID: DTXSID10178800
ChEMBL: CHEMBL4280438
UNII: XV5SRC3PJ3
EC Number: 480-060-6、607-311-6
Nikkaji: J48.863A

물성

구조 계산 물성

XLogP: 2.4
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: 128

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Rivaroxaban

물리화학적 성질

녹는점: 154 · 154-158 °C(lit.)
끓는 점: 287 · 287.0±20.0 °C(Predicted)
밀도: 1.466 · 1.466 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 3.32 · 3.32±0.10(Predicted)
물리적 상태: 가루
색상: 크림색
BRN: 118361 · 118361
InChI: InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey: QZLSBOVWPHXCLT-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(Cl)=CC=1
NIST: 5 · 5-Chloro-2-thiophenecarboxylic acid(24065-33-6)

화학적 성질

White to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (20.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 106 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

유해성 정보

Regulatory InformationStatus: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8824

Hazard Classes and Categories · 2건

Acute Tox. 4 (50%)

Skin Irrit. 2 (20.8%)

안전 데이터

wgk: 3
rtecs: XM8400000
HS 번호: 29349990
risk_code: 36-43-36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요5-Chlorothiophene-2-carboxylic acid is a biochemical reagent that can be used as a biological material or organic compound for life science-related research. It is also used as a ligand to synthesise the New Mono and Binuclear Ruthenium(II) Complexes[1].

용도5-Chlorothiophene-2-carboxylic acid can be used in the synthesis of the following:rivaroxaban, an oxazolidinone derivative used in the treatment of thromboembolic disorders5-chloro-4-nitrothiophene-2-carboxylic acid, which can be used in the synthesis of thieno[2,3-b][1,4]thiapezine-5-ones