기본 정보
- 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 물성
- 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
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
공급사50 곳
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추가 설명
정의ChEBI: A benzoic acid carrying a trifluoromethyl substituent at the 3-position.
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