기본 정보
- CAS
328-90-5- 표준 SMILES
O=C(O)c1ccc(C(F)(F)F)cc1O- InChIKey
XMLFPUBZFSJWCN-UHFFFAOYSA-N- 분자식
- C8H5F3O3
- 평균 분자량
- 206.12 g/mol
- 단동위원소 질량
- 206.01907868
개요
2-Hydroxy-4-trifluoromethyl benzoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid.
이름 및 식별자
- 우선 이름
- 2-Hydroxy-4-(trifluoromethyl)benzoic acid
- IUPAC
- 2-hydroxy-4-(trifluoromethyl)benzoic acid
- 영어명
- 4-Trifluoromethylsalicylic acid
- 분자식
- C8H5F3O3
- 분자량
- 206.12
이름 및 동의어
328-90-54-Trifluoromethylsalicylic acid2-hydroxy-4-(trifluoromethyl)benzoic acid2-Hydroxy-4-trifluoromethylbenzoic acid4-TfmsaBenzoic acid, 2-hydroxy-4-(trifluoromethyl)-UKY7YRE9E9DTXSID00186474RefChem:100565DTXCID10108965608-795-1700-368-9
이름 더 보기
RARECHEM AL BE 1424Triflusal Impurity 1Trifluoromethylsalicylicacidp-Trifluoromethylsalicylicacid4-(TRIFLUOROMETHY)SALICYLIC ACID4- threefluorine Methylsalicylate
4-(Trifluoromethyl)salicylic Acid4-Trifluoromethyl salicylic acidDesacetyl Triflusal1246817-12-8MFCD015296574-Trifluoro Methyl Salicylic Acid2-Hydroxy-4-trifluoromethyl benzoic acidTriflusal EP Impurity B
데이터베이스 식별자
- CAS
328-90-5- PubChem CID
- 164578
- DTXSID
DTXSID00186474- ChEMBL
CHEMBL3244577
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 226
실험 및 물리화학적 성질
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
물리화학적 성질
- 녹는점
- 178 °C · 178 °C
- 끓는 점
- 286.4 · 286.4±40.0 °C(Predicted)
- 밀도
- 1.539 · 1.539±0.06 g/cm3(Predicted)
- 증기압
- 0.013 · 0.013-0.076Pa at 25℃
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 2.45 · 2.45±0.10(Predicted)
- 물리적 상태
- Solid
- 색상
- 흰색에서 황백색까지
- InChI
- InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)
- InChIKey
- XMLFPUBZFSJWCN-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(C(F)(F)F)C=C1O
- LogP
- 3.21 · 3.21
화학적 성질
White to off-white solid
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 16 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 07-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/24961
Hazard Classes and CategoriesAcute Tox. 3 (75%)
안전 데이터
- wgk
- WGK 2
- HS 번호
- 29189900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
Tissue LocationsKidney
Cellular LocationsCytoplasm
상·하류 제품 정보
상류 원료
하류 제품
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