4-페닐티오펜-2-카르복실산

4-Phenylthiophene-2-carboxylic acid

HCID 1223184

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 21676-88-0
표준 SMILES: O=C(O)c1cc(-c2ccccc2)cs1
InChIKey: DOAFBJFYWLESRS-UHFFFAOYSA-N
분자식: C11H8O2S
평균 분자량: 204.25 g/mol
단동위원소 질량: 204.0245005

이름 및 식별자

우선 이름: 4-Phenylthiophene-2-carboxylic acid
IUPAC: 4-phenylthiophene-2-carboxylic acid
현지명: 4-페닐티오펜-2-카르복실산
영어명: 4-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
분자식: C11H8O2S
분자량: 204.24

이름 및 동의어

4-phenylthiophene-2-carboxylic Acid21676-88-0DTXSID50361138RefChem:295556DTXCID30312188623-836-3MFCD034080074-phenyl-thiophene-2-carboxylic acidSCHEMBL505511FS-14484-Phenylthiophene-2-carboxylic acid, 97%CS-0212925

이름 더 보기

4-페닐티오펜-2-카르복실산2-Carboxy-4-phenylthiophene4-phenyl-2-thiophenecarboxylic acid2-Thiophenecarboxylic acid, 4-phenyl-4-Phenylthiophene-2-carboxylic acid 97%JR-9047, 4-Phenylthiophene-2-carboxylic acid, 97%

4-phenylthAMY32647FT-07651163-AMINO-3-PYRIDIN-2-YL-PROPIONICACIDAMIDESBB093331AKOS000118489SY391421EN300-13080

데이터베이스 식별자

CAS: 21676-88-0
PubChem CID: 1223184
DTXSID: DTXSID50361138
EC Number: 623-836-3
Nikkaji: J582.332C

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 65.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 211

물리화학적 성질

녹는점: 168 · 168-170°C
끓는 점: 364.2 · 364.2±30.0 °C(Predicted)
밀도: 1.303 · 1.303±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 3.58 · 3.58±0.10(Predicted)
물리적 상태: solid
InChI: 1S/C11H8O2S/c12-11(13)10-6-9(7-14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKey: DOAFBJFYWLESRS-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(cs1)-c2ccccc2

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.