기본 정보
- CAS
1423-27-4- 표준 SMILES
OB(O)c1ccccc1C(F)(F)F- InChIKey
JNSBEPKGFVENFS-UHFFFAOYSA-N- 분자식
- C7H6BF3O2
- 평균 분자량
- 189.93 g/mol
- 단동위원소 질량
- 190.04129449
이름 및 식별자
- 우선 이름
- 2-(Trifluoromethyl)benzeneboronic acid
- IUPAC
- [2-(trifluoromethyl)phenyl]boronic acid
- 영어명
- 2-Trifluoromethylphenylboronic acid
- 분자식
- C7H6BF3O2
- 분자량
- 189.93
이름 및 동의어
2-Trifluoromethylphenylboronic acid2-(Trifluoromethyl)benzeneboronic acidRefChem:462545640-203-71423-27-42-(Trifluoromethyl)phenylboronic acid(2-Trifluoromethyl)phenylboronic acid[2-(trifluoromethyl)phenyl]boronic Acid(2-(trifluoromethyl)phenyl)boronic acidMFCD00236059Boronic acid, B-[2-(trifluoromethyl)phenyl]-[2-(Trifluoromethyl)Phenyl]Boranediol
이름 더 보기
AKOS BRN-0242RARECHEM AH PB 00942-(Trifluoromethyl)p2-Boronobenzotrifluoride0-Trufluoromethylboronic Acid2-benzotrifluorideboronic acid2-Trifluoromethylboronic acidTrifluoroMethyl)phenylboronic ac
2-trifluoromethyl phenylboronic acido-trifluoromethylphenylboronic acidBoronic acid, [2-(trifluoromethyl)phenyl]-SCHEMBL4288alpha,alpha,alpha-Trifluoro-o-tolueneboronic AcidCHEMBL349181SCHEMBL29410834BDBM26136
데이터베이스 식별자
- CAS
1423-27-4- PubChem CID
- 2734387
- DTXSID
DTXSID60370276- ChEMBL
CHEMBL349181- EC Number
- 640-203-7
- Nikkaji
- J1.040.313H
물성
구조 계산 물성
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 172
물리화학적 성질
- 녹는점
- 111 · 111-114 °C (lit.)
- 끓는 점
- 274.5 · 274.5±50.0 °C(Predicted)
- 밀도
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- slightly sol. in Methanol
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 8.11 · 8.11±0.58(Predicted)
- 색상
- 흰색에서 거의 흰색
- BRN
- 2974465 · 2974465
- InChI
- InChI=1S/C7H6BF3O2/c9-7(10,11)5-3-1-2-4-6(5)8(12)13/h1-4,12-13H
- InChIKey
- JNSBEPKGFVENFS-UHFFFAOYSA-N
- SMILES
- B(C1=CC=CC=C1C(F)(F)F)(O)O
화학적 성질
white to light beige crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 29163990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 37/39-26-36
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도2-Trifluoromethylphenylboronic Acid is a reagent in the preparation of potent inhibitors of human uric acid transporter 1 (hURAT1).
상·하류 제품 정보
상류 원료
하류 제품
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