4-Methoxy-3-(trifluoromethyl)benzeneboronic acid

HCID 17750052

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 149507-36-8
표준 SMILES: COc1ccc(B(O)O)cc1C(F)(F)F
InChIKey: BUSMBMGODABSIN-UHFFFAOYSA-N
분자식: C8H8BF3O3
평균 분자량: 219.96 g/mol
단동위원소 질량: 220.0518588

이름 및 식별자

우선 이름: 4-Methoxy-3-(trifluoromethyl)benzeneboronic acid
IUPAC: [4-methoxy-3-(trifluoromethyl)phenyl]boronic acid
영어명: 3-TRIFLUOROMETHYL-4-METHOXY-PHENYLBORONIC ACID
분자식: C8H8BF3O3
분자량: 219.95

이름 및 동의어

4-Methoxy-3-(trifluoromethyl)benzeneboronic acidRefChem:524593801-971-0149507-36-8(4-Methoxy-3-(trifluoromethyl)phenyl)boronic acid4-METHOXY-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID4-Methoxy-3-trifluoromethylphenylboronic acid[4-methoxy-3-(trifluoromethyl)phenyl]boronic acid(4-METHOXY-3-TRIFLUOROMETHYLPHENYL)BORONIC ACIDMFCD07363790SCHEMBL22828AB30776

이름 더 보기

4-Methoxy-3-(trifL(4-Methoxy-3-(trifluoromethyl)phenyl)boronicaci4-Methoxy-3-(trifluoromethyl)benzeneboronicacid98%4-Methoxy-3-(trifluoromethyl)benzeneboronic acid 98%

Boronic acid, B-[4-methoxy-3-(trifluoromethyl)phenyl]-3-Trifluoromethyl-4-methoxy-phenylboronic acid[4-METHOXY-3-(TRIFLUOROMETHYL)PHENYL]-BORONIC ACID4-Methoxy-3-(trifluoromethyl)phenylboronic Acid (contains varying amounts of Anhydride)2-Methoxy-3-(trifluoromethyl)-phenylboronicacidBoronic acid, [4-methoxy-3-(trifluoromethyl)phenyl]-(4-Methoxy-3- trifluorome(4-Methoxy-3-(trifluoromethyl)phenyl)boronicacid

데이터베이스 식별자

CAS: 149507-36-8
PubChem CID: 17750052
DTXSID: DTXSID50590204
EC Number: 801-971-0

물성

구조 계산 물성

극성 표면적: 49.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 210

물리화학적 성질

녹는점: 198 · 198-202
끓는 점: 321.6 · 321.6±52.0 °C(Predicted)
밀도: 1.36 · 1.36±0.1 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): 7.93 · 7.93±0.10(Predicted)
물리적 상태: crystal to powder
색상: 흰색에서 거의 흰색
InChI: 1S/C8H8BF3O3/c1-15-7-3-2-5(9(13)14)4-6(7)8(10,11)12/h2-4,13-14H,1H3
InChIKey: BUSMBMGODABSIN-UHFFFAOYSA-N
SMILES: COc1ccc(cc1C(F)(F)F)B(O)O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.