4-(트리플루오로메톡시)페닐아세트산

2-[4-(Trifluoromethoxy)phenyl]acetic acid

HCID 2777319CAS 4315-07-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: ZMTIBXQPXBUWPQ-UHFFFAOYSA-N
분자식: C9H7F3O3
평균 분자량: 220.14 g/mol
단동위원소 질량: 220.03472874

개요

2-[4-(Trifluoromethoxy)phenyl]acetic acid is an aromatic ether.

이름 및 식별자

우선 이름: 2-[4-(Trifluoromethoxy)phenyl]acetic acid
IUPAC: 2-[4-(trifluoromethoxy)phenyl]acetic acid
현지명: 4-(트리플루오로메톡시)페닐아세트산
영어명: 4-(Trifluoromethoxy)phenylacetic acid
분자식: C9H7F3O3
분자량: 220.15

이름 및 동의어

2-[4-(trifluoromethoxy)phenyl]acetic acid2-(4-(trifluoromethoxy)phenyl)acetic acidRefChem:456590624-749-34-(Trifluoromethoxy)phenylacetic acid4315-07-5MFCD00061239Maybridge3_006163[4-(trifluoromethoxy)phenyl]acetic acid4-trifluoromethoxyphenylacetic acidDTXSID60380471BBL013267

이름 더 보기

RARECHEM AL BO 05154-(Trifluoromethoxy)benzeneacetic acid4-(Trifluoromethoxy)phenylaceticacid98%4-(TRIFLUOROMETHOXY)PHENYLACETIC ACID, 94-(Trifluoromethoxy)phenylacetic acid 98%Benzeneacetic acid, 4-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]ethanoic acid4-(TRIFLUOROMETHOXY)PHENYLACETIC ACID, 98% MIN.

CCG-461544-(trifluoromethoxy)-phenylacetic acidPS-7875(4-(trifluoromethoxy)phenyl)acetic acidIDI1_017550T3664EN300-42093BRD-K63699978-001-02-2

데이터베이스 식별자

CAS: 4315-07-5
PubChem CID: 2777319
DTXSID: DTXSID60380471
ChEBI: CHEBI:195143
EC Number: 624-749-3

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 219

물리화학적 성질

녹는점: 85 · 85-88 °C(lit.)
끓는 점: 260.6 · 260.6±35.0 °C(Predicted)
밀도: 1.399 · 1.399±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.1 · 4.10±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 2695336 · 2695336
InChI: InChI=1S/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey: ZMTIBXQPXBUWPQ-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(OC(F)(F)F)C=C1

화학적 성질

White 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.