기본 정보
- 표준 SMILES
O=C(O)Cc1cccc(C(F)(F)F)c1- InChIKey
BLXXCCIBGGBDHI-UHFFFAOYSA-N- 분자식
- C9H7F3O2
- 평균 분자량
- 204.15 g/mol
- 단동위원소 질량
- 204.03981412
이름 및 식별자
- 우선 이름
- 3-(Trifluoromethyl)benzeneacetic acid
- IUPAC
- 2-[3-(trifluoromethyl)phenyl]acetic acid
- 영어명
- m-(Trifluoromethyl)phenylacetic acid
- 분자식
- C9H7F3O2
- 분자량
- 204.15
이름 및 동의어
351-35-9Benzeneacetic acid, 3-(trifluoromethyl)-[3-(trifluoromethyl)phenyl]acetic acidFL2Q5QY24R3-(Trifluoromethyl)benzeneacetic acid(alpha,alpha,alpha-Trifluoro-3-tolyl)acetic acidEINECS 206-511-7(alpha,alpha,alpha-Trifluoro-m-tolyl)acetic acid(.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)acetic acid3-TRIFLUOROMETHYLBENZENEACETIC ACID(M-TRIFLUOROMETHYLPHENYL)ACETIC ACID3-(TRIFLUOROMETHYL)-BENZENEACETIC ACID
이름 더 보기
2-(3-(TRIFLUOROMETTIMTEC-BB SBB000433RARECHEM AL BO 0127m-(Trifluoromethyl)pInter-trifluoroMethyl acid3-(TriflurorMethyl)benzylbroMide3-TRIFLUOROMETHYPHENYLACETIC ACID3-(Carboxymethyl)benzotrifluoride
ACETIC ACID, (.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)-(3-(Trifluoromethyl)phenyl)acetic acidRefChem:496371ACETIC ACID, (ALPHA,ALPHA,ALPHA-TRIFLUORO-M-TOLYL)-206-511-73-(Trifluoromethyl)phenylacetic acid2-[3-(trifluoromethyl)phenyl]acetic acid2-(3-(trifluoromethyl)phenyl)acetic acid
데이터베이스 식별자
- CAS
351-35-9- PubChem CID
- 67695
- DTXSID
DTXSID8059849- UNII
- FL2Q5QY24R
- EC Number
- 206-511-7
- Nikkaji
- J34E
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 213
실험 및 물리화학적 성질
LogP2.62
물리화학적 성질
- 녹는점
- 76 · 76-79 °C(lit.)
- 끓는 점
- 238 C/775Torr · 238C/775Torr
- 밀도
- 1.357 · 1.357±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 4.14 · 4.14±0.10(Predicted)
- 색상
- 흰색에서 거의 흰색
- BRN
- 2213223 · 2213223
- InChI
- InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
- InChIKey
- BLXXCCIBGGBDHI-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=CC(C(F)(F)F)=C1
- EPA
- 3 · Benzeneacetic acid, 3-(trifluoromethyl)- (351-35-9)
화학적 성질
white to pale yellow 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 50 reports by companies from 8 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
- tsca
- TSCA listed
- HS 번호
- 29163990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzeneacetic acid, 3-(trifluoromethyl)-: INACTIVE
응용 분야
용도m-(Trifluoromethyl)phenylacetic acid is used as a reactant in a mechanistic study on ligand-accelerated C-H activation reactions.
상·하류 제품 정보
상류 원료
하류 제품
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