기본 정보
- CAS
1215310-75-0- 표준 SMILES
CS(=O)(=O)c1ccc(C=O)c(C(F)(F)F)c1- InChIKey
KKZHDYBLTHETMS-UHFFFAOYSA-N- 분자식
- C9H7F3O3S
- 평균 분자량
- 252.21 g/mol
- 단동위원소 질량
- 252.00679974
이름 및 식별자
- 우선 이름
- 4-Methanesulfonyl-2-(trifluoromethyl)benzaldehyde
- IUPAC
- 4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde
- 현지명
- 2-포르밀-5-(메틸술포닐)벤조트리플루오라이드,4-포르밀-3-(트리플루오로메틸)페닐메틸술폰
- 영어명
- 2-Formyl-5-(methylsulphonyl)benzotrifluoride, 4-Formyl-3-(trifluoromethyl)phenyl methyl sulphone
- 분자식
- C9H7F3O3S
- 분자량
- 252.21
이름 및 동의어
4-methanesulfonyl-2-(trifluoromethyl)benzaldehydeRefChem:524425812-681-91215310-75-02-Formyl-5-(methylsulphonyl)benzotrifluoride4-(Methylsulfonyl)-2-(trifluoromethyl)benzaldehyde4-methylsulfonyl-2-(trifluoromethyl)benzaldehydeMFCD15479075Benzaldehyde, 4-(methylsulfonyl)-2-(trifluoromethyl)-2-Formyl-5-(methylsulphonyl)benzotrifluoride, 4-Formyl-3-(trifluoromethyl)phenyl methyl sulphoneSCHEMBL11905132-Formyl-5-(methylsulphonyl)be
이름 더 보기
2-포르밀-5-(메틸술포닐)벤조트리플루오라이드,4-포르밀-3-(트리플루오로메틸)페닐메틸술폰4-(Methylsulphonyl)-2-(trifluoromethyl)benzaldehyde
SCHEMBL27298275DTXSID601021029EX-A3141AKOS025404073PS-7458SY110339DB-184188CS-0041427
데이터베이스 식별자
- CAS
1215310-75-0- PubChem CID
- 51342018
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 59.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 355
실험 및 물리화학적 성질
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
물리화학적 성질
- 끓는 점
- 381.9 · 381.9±42.0 °C(Predicted)
- 밀도
- 1.429 · 1.429±0.06 g/cm3(Predicted)
- 증기압
- 0 · 0-0.001Pa at 20-25℃
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 물리적 상태
- 미세한 곡물
- 색상
- 하얀색
- InChI
- InChI=1S/C9H7F3O3S/c1-16(14,15)7-3-2-6(5-13)8(4-7)9(10,11)12/h2-5H,1H3
- InChIKey
- KKZHDYBLTHETMS-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC=C(S(C)(=O)=O)C=C1C(F)(F)F
- LogP
- 1.7 at · 1.7 at 20℃ and pH7
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 27-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27232
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
안전 데이터
- HS 번호
- 2913000090
화학 및 산업
상·하류 제품 정보
하류 제품
공급사51 곳
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