5-Boronothiophene-2-carboxylic acid

HCID 2779807

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 465515-31-5
표준 SMILES: O=C(O)c1ccc(B(O)O)s1
InChIKey: OQGIKNPOYTVNNF-UHFFFAOYSA-N
분자식: C5H5BO4S
평균 분자량: 171.97 g/mol
단동위원소 질량: 172.00016004

이름 및 식별자

우선 이름: 5-Boronothiophene-2-carboxylic acid
IUPAC: 5-boronothiophene-2-carboxylic acid
영어명: 5-Carboxythiophene-2-boronic acid
분자식: C5H5BO4S
분자량: 171.97

이름 및 동의어

2-Carboxythiophene-5-boronic acid5-boronothiophene-2-carboxylic acid5-(Dihydroxyboryl)-2-thiophenecarboxylic acid5-(dihydroxyboranyl)thiophene-2-carboxylic acid5-borono-2-thiophenecarboxylic acid2-THIOPHENECARBOXYLIC ACID, 5-BORONO-DTXSID9038155744WHT45A52RefChem:198872DTXCID70332582800-291-1465515-31-5

이름 더 보기

SKL1015-FORMYL-THIOBORONIC ACID5-CARBOXYL-THIENYLBORONIC ACID2-Carboxythiophene-5-boronicaci5-carboxythiophene-2-boric acid

5-Carboxythiophene-2-boronic acidMFCD023232115-(dihydroxyboryl)thiophene-2-carboxylic acidCHEMBL573906AB11840PD1825025-Carboxythiophene-2-boronicacid2-Carboxythiophene-5-boronicacid

데이터베이스 식별자

CAS: 465515-31-5
PubChem CID: 2779807
DTXSID: DTXSID90381557
ChEMBL: CHEMBL573906
UNII: 44WHT45A52
EC Number: 800-291-1

물성

구조 계산 물성

극성 표면적: 106 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 163

물리화학적 성질

녹는점: 135 °C · 135 °C
끓는 점: 467.6 · 467.6±55.0 °C(Predicted)
밀도: 1.59 · 1.59±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
물리적 상태: 고체
산도 계수 (pKa): 3.35 · 3.35±0.10(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C5H5BO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,9-10H,(H,7,8)
InChIKey: OQGIKNPOYTVNNF-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(B(O)O)=CC=1

화학적 성질

White to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.