트리플로르메틸-3페닐아세톤

1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetone

HCID 89101CAS 21906-39-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: JPHQCDCEBDRIOL-UHFFFAOYSA-N
분자식: C10H9F3O
평균 분자량: 202.17 g/mol
단동위원소 질량: 202.06054939

이름 및 식별자

우선 이름: 1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetone
IUPAC: 1-[3-(trifluoromethyl)phenyl]propan-2-one
현지명: 트리플로르메틸-3페닐아세톤
영어명: 3-(Trifluoromethyl)phenylacetone
분자식: C10H9F3O
분자량: 202.17

이름 및 동의어

21906-39-81-[3-(Trifluoromethyl)phenyl]-2-propanone1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetoneDTXSID50176320EINECS 244-652-61-(3-(Trifluoromethyl)phenyl)-2-propanoneRefChem:426938DTXCID8098811244-652-63-(Trifluoromethyl)phenylacetone1-[3-(trifluoromethyl)phenyl]propan-2-one1-[3-(Trifluoromethyl)phenyl]acetone

이름 더 보기

트리플로르메틸-3페닐아세톤3-(트라이플루오로메틸)페닐아세톤Fenfluramine Impurity 73-(Trifluormethyl)Phenyl3-Trifluormethylphenyl Aceton3-(TRIFLUORMETHYL)PHENYLACETONE1-(3-(TRIFLUOROMETHYL)PHENYL)ACETONE3-(Trifluoromethyl)phenylacetone,97%3-(Trifluoromethyl)phenylacetone 97%

m-(trifluoromethyl)phenylacetone1-(3-(Trifluoromethyl)phenyl)propan-2-one(3-trifluoromethyl)phenylacetone2-Propanone, 1-[3-(trifluoromethyl)phenyl]-1-(3-Trifluoromethylphenyl)-2-propanoneMFCD00000397m-Trifluoromethylphenylacetonem-(Trifluoromethyl)benzyl methyl ketone

데이터베이스 식별자

CAS: 21906-39-8
PubChem CID: 89101
DTXSID: DTXSID50176320
UNII: UX2CXD4DHD
EC Number: 244-652-6
Nikkaji: J225.479D

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 210

물리화학적 성질

끓는 점: 89 · 89-90 °C0.5 mm Hg(lit.)
밀도: 1.204 g/mL · 1.204 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.457(lit.)
인화점: 192 °F · 192 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 투명한 액체
색상: Light yellow to Amber to Dark green
Specific Gravity: 1.204 · 1.204
InChI: InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3
InChIKey: JPHQCDCEBDRIOL-UHFFFAOYSA-N
SMILES: C(C1=CC=CC(C(F)(F)F)=C1)C(=O)C
NIST: 2 · 2-Propanone, 1-[3-(trifluoromethyl)phenyl]-(21906-39-8)

화학적 성질

CLEAR 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 (97.9%): 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 48 reports by companies from 8 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

안전 데이터

wgk: 3
HS 번호: 29147000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도3-(Trifluoromethyl)phenylacetone was used in the synthesis of:(±)-[1-(3-trifluoromethyl)phenyl]-2-propylamine via reductive amination reactionN-{2-[1-methyl-2-(3-trifluoromethylphenyl]}-aminoethanol