3-(Trifluoromethyl)benzoic acid
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기본 정보
- CAS
454-92-2- 표준 SMILES
O=C(O)c1cccc(C(F)(F)F)c1- InChIKey
FQXQBFUUVCDIRK-UHFFFAOYSA-N- 분자식
- C8H5F3O2
- 평균 분자량
- 190.12 g/mol
- 단동위원소 질량
- 190.02416406
개요
3-(trifluoromethyl)benzoic acid is a benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
이름 및 식별자
- 우선 이름
- 3-(Trifluoromethyl)benzoic acid
- IUPAC
- 3-(trifluoromethyl)benzoic acid
- 영어명
- 3-(Trifluoromethyl)benzoic acid
- 분자식
- C8H5F3O2
- 분자량
- 190.12
이름 및 동의어
3-(Trifluoromethyl)benzoic acid454-92-2Benzoic acid, 3-(trifluoromethyl)-3-TRIFLUOROMETHYLBENZOIC ACIDalpha,alpha,alpha-Trifluoro-m-toluic acidm-(Trifluoromethyl)benzoic acid3-TrifluoromethylbenzoateDTXSID20414603-TFMBANSC-43025930H336M90DTXCID0021460
이름 더 보기
MTF-BOAm-benzoic AcidRARECHEM AL BO 0047TIMTEC-BB SBB0036613-Trifluoromethylbenzoic3-CARBOXYBENZOTRIFLUORIDEM-CARBOXYBENZOTRIFLUORIDETrifluoroMethyl)benzoicac,,-Trifluoro-m-toluicacid
CHEBI:60695m-Toluic acid, alpha,alpha,alpha-trifluoro-RefChem:496375meta-trifluoromethylbenzoate3-TFM207-230-23-(trifluoromethyl)benzoatem-Trifluoromethylbenzoic acid
데이터베이스 식별자
- CAS
454-92-2- PubChem CID
- 9963
- DTXSID
DTXSID2041460- ChEMBL
CHEMBL66551- ChEBI
CHEBI:60695- UNII
- 930H336M90
- EC Number
- 207-230-2
- Nikkaji
- J141.646D
물성
구조 계산 물성보충 중
- XLogP
- 3
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 200
실험 및 물리화학적 성질
LogP2.95
Ionization Efficiency
Negative
1.16
10.5
Agilent XCT
Electrospray ionization
ammonia (10nM)
Collision Cross Section132.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID2041460]
물리화학적 성질
- 녹는점
- 104 · 104-106 °C(lit.)
- 끓는 점
- 238.5 °C775 · 238.5 °C775 mm Hg(lit.)
- 밀도
- 1.3173 · 1.3173 (estimate)
- 인화점
- 237 · 237-240°C
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 3.77 · 3.77±0.10(Predicted)
- 물리적 상태
- powder to crystal
- 색상
- 하얀색
- BRN
- 2049239 · 2049239
- InChI
- InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
- InChIKey
- FQXQBFUUVCDIRK-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(C(F)(F)F)=C1
- NIST
- 3 · 3-(Trifluoromethyl)benzoic acid(454-92-2)
- EPA
- 3 · Benzoic acid, 3-(trifluoromethyl)- (454-92-2)
화학적 성질
White to light yellow crystal powde
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Commission Regulation No 844/2012
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29163900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzoic acid, 3-(trifluoromethyl)-: ACTIVE
응용 분야
일반 설명pKa values of 3-(trifluoromethyl)benzoic acid in water and in methanol has been measured. Solubility of 3-(trifluoromethyl)benzoic acid in dense carbon dioxide was evaluated to investigate the influence of fluorination on the solubility of organic pharmaceuticals in dense carbon dioxide.
상·하류 제품 정보
하류 제품
추가 설명
정의ChEBI: A benzoic acid carrying a trifluoromethyl substituent at the 3-position.
관련 반응
162건
화합물 노트
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