3,5-비스(트리플로오르메틸)벤즈알데히드

3,5-Bis(trifluoromethyl)benzaldehyde

HCID 136247CAS 401-95-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LDWLIXZSDPXYDR-UHFFFAOYSA-N
분자식: C9H4F6O
평균 분자량: 242.12 g/mol
단동위원소 질량: 242.01663372

이름 및 식별자

우선 이름: 3,5-Bis(trifluoromethyl)benzaldehyde
IUPAC: 3,5-bis(trifluoromethyl)benzaldehyde
현지명: 3,5-비스(트리플로오르메틸)벤즈알데히드
영어명: 3,5-Bis(trifluoromethyl)benzaldehyde
분자식: C9H4F6O
분자량: 242.12

이름 및 동의어

3,5-Bis(trifluoromethyl)benzaldehyde401-95-63,5-di(Trifluoromethyl)benzaldehydeLDWLIXZSDPXYDR-UHFFFAOYSA-DTXSID80193141RefChem:91381DTXCID90115632628-052-5InChI=1/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4HLDWLIXZSDPXYDR-UHFFFAOYSA-NMFCD000102063,5-Bistrifluoromethylbenzaldehyde

이름 더 보기

3,5-비스(트리플로오르메틸)벤즈알데3,5-비스(트리플로오르메틸)벤즈알데히드3,5-비스(트라이플루오로메틸)벤즈알데하이드3,5-비스(트리플루오로메틸)벤즈알데히드MBT-BADTIMTEC-BB SBB0066613,5-Bis(trifluorometcas 401-95-6 manufacturerTRIFLUOROMETHYL BENZALDEHYDE3,5-diCF3-benzaldehyde radical5-Bis(trifluoroMethyl)benzaldehyde3,5-BSI(TRIFLUOROMETHYL)BENZALDEHYDE

3,5-bis-trifluoromethyl-benzaldehydeBenzaldehyde, 3,5-bis(trifluoromethyl)-3,5-(Trifluoromethyl)benzaldehyde; 3,5-Ditrifluoromethylbenzaldehyde3,5-bis-(Trifluoromethyl)benzaldehydeSCHEMBL66819SCHEMBL728390CHEMBL5286407BIS-(Trifluoromethyl)benzaldehyde

데이터베이스 식별자

CAS: 401-95-6
PubChem CID: 136247
DTXSID: DTXSID80193141
ChEMBL: CHEMBL5286407
EC Number: 628-052-5
Nikkaji: J265.911E

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 234

물리화학적 성질

끓는 점: 37 °C1.3 · 37 °C1.3 mm Hg(lit.)
밀도: 1.469 g/mL · 1.469 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.422(lit.)
인화점: 158 °F · 158 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 액체
Specific Gravity: 1.469 · 1.469
색상: 무색~황색으로 투명함
수용성: 물에 불용성. 많은 유기용매에 용해됩니다.
BRN: 1884058 · 1884058
InChI: InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H
InChIKey: LDWLIXZSDPXYDR-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
NIST: 3 · 3,5-Bis(trifluoromethyl)benzaldehyde(401-95-6)

화학적 성질

clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 65 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.