(5-Acetylthiophen-2-yl)boronic acid

HCID 4143377CAS 206551-43-1

기본 정보

표준 SMILES: CC(=O)c1ccc(B(O)O)s1
InChIKey: DCNMATSPQKWETQ-UHFFFAOYSA-N
분자식: C6H7BO3S
평균 분자량: 170 g/mol
단동위원소 질량: 170.02089548

이름 및 식별자

우선 이름: (5-Acetylthiophen-2-yl)boronic acid
IUPAC: (5-acetylthiophen-2-yl)boronic acid
영어명: 5-Acetyl-2-thiopheneboronic acid
분자식: C6H7BO3S
분자량: 169.99

이름 및 동의어

(5-acetylthiophen-2-yl)boronic AcidRefChem:403719681-554-6206551-43-15-Acetylthiophene-2-boronic acid5-Acetyl-2-thiopheneboronic acid5-Acetyl-2-thienylboronic Acid5-acetylthiophen-2-ylboronic acid(5-acetyl-2-thienyl)boronic acidMFCD01075681BORONIC ACID, B-(5-ACETYL-2-THIENYL)-SCHEMBL217943

이름 더 보기

AKOS BRN-0238CAS:206551-43-1RARECHEM AH PB 01355-Acetylthiophene-2-boronic5-Acetothiophene-2-boronic acid2-Acetylthiphene-2-boronic acid5- acetylthiopheneboric acid -2-

CHEMBL1397135-Acetyl-2-thiophene boronic acid(5-ACETYLTHIEN-2-YL)BORONIC ACID5-Acetylthiophe5-Acetylthiophene-2-boronicacidBORONIC ACID, (5-ACETYL-2-THIENYL)-5-acetylthiophen-2-boronic acidDTXSID50399855

데이터베이스 식별자

CAS: 206551-43-1
PubChem CID: 4143377
DTXSID: DTXSID50399855
ChEMBL: CHEMBL139713
EC Number: 681-554-6
Nikkaji: J1.059.507J

물성

구조 계산 물성

극성 표면적: 85.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 162

물리화학적 성질

녹는점: 133 · 133-138 °C (lit.)
끓는 점: 399.3 · 399.3±52.0 °C(Predicted)
밀도: 1.34 · 1.34±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
용해도: 메탄올에 용해됨
산도 계수 (pKa): 7.47 · 7.47±0.53(Predicted)
물리적 상태: 결정성 분말
색상: 하얀색
BRN: 8681302 · 8681302
InChI: 1S/C6H7BO3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3,9-10H,1H3
InChIKey: DCNMATSPQKWETQ-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(s1)B(O)O

화학적 성질

cream to brown Solid

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, P317, 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.