3,5-Bis(trifluoromethyl)phenylacetic acid

HCID 123587

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 85068-33-3
표준 SMILES: O=C(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PAWSKKHEEYTXSA-UHFFFAOYSA-N
분자식: C10H6F6O2
평균 분자량: 272.14 g/mol
단동위원소 질량: 272.02719875

이름 및 식별자

우선 이름: 3,5-Bis(trifluoromethyl)phenylacetic acid
IUPAC: 2-[3,5-bis(trifluoromethyl)phenyl]acetic acid
영어명: 3,5-Bis(trifluoromethyl)phenylacetic acid
분자식: C10H6F6O2
분자량: 272.14

이름 및 동의어

3,5-Bis(trifluoromethyl)phenylacetic acid85068-33-3Benzeneacetic acid, 3,5-bis(trifluoromethyl)-3,5-bis(trifluoromethyl)benzeneacetic acidEINECS 285-295-6YW9DB76S84DTXSID10234137RefChem:91390DTXCID10156628285-295-62-[3,5-bis(trifluoromethyl)phenyl]acetic acid2-(3,5-bis(trifluoromethyl)phenyl)acetic acid

이름 더 보기

MBT-PAATIMTEC-BB SBB001068RARECHEM AL BO 02465 - two-trifluoroMethylTRIFLUOROMETHYL PHENYLACETIC ACIDBis(trifluoromethyl)benzeneacetic Acid5-Bis(trifluoroMethyl)phenylacetic acid3,5-BIS(TRIFLUOROMETHYL)PHEYLACETIC ACID3,5-DI(TRIFLUOROMETHYL)PHENYLACETIC ACID

MFCD00009908[3,5-Bis(trifluoromethyl)phenyl]acetic acid3,5-bis-trifluoromethylphenylacetic acid3,5-bistrifluoromethylphenylacetic acidPS-72753,5-di-(trifluoromethyl)-phenylacetic acidCS-0127981[3,5 -Bis-(trifluoromethyl)-phenyl]-acetic Acid

데이터베이스 식별자

CAS: 85068-33-3
PubChem CID: 123587
DTXSID: DTXSID10234137
UNII: YW9DB76S84
EC Number: 285-295-6
Nikkaji: J309.650E

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 2
무거운 원자 수: 18
형식 전하: 0
복잡도: 286

물리화학적 성질

녹는점: 121 · 121-123 °C (lit.)
끓는 점: 227.7 · 227.7±35.0 °C(Predicted)
밀도: 1.4478 · 1.4478 (estimate)
저장 조건: Store at room temperature
용해도: 25 mg/mL, · 메탄올: 용해성25mg/mL, 투명, 무색
산도 계수 (pKa): 3.99 · 3.99±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 6813447 · 6813447
InChI: 1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)
InChIKey: PAWSKKHEEYTXSA-UHFFFAOYSA-N
SMILES: OC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
NIST: 3 · Benzeneacetic acid, 3,5-bis(trifluoromethyl)-(85068-33-3)

화학적 성질

white to beige powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3,5-Bis(trifluoromethyl)phenylacetic acid has been used:as building block to synthesize the pentaamine and bis-heterocyclic librariesin determination of ionic perfluorinated substances and telomers in leachates from landfills and sediment samples