(E)-m-(트리플루오로메틸)신남산

m-(Trifluoromethyl)cinnamic acid

HCID 719451CAS 67801-07-4

기본 정보

표준 SMILES: O=C(O)/C=C/c1cccc(C(F)(F)F)c1
InChIKey: KSBWHDDGWSYETA-SNAWJCMRSA-N
분자식: C10H7F3O2
평균 분자량: 216.16 g/mol
단동위원소 질량: 216.03981412

개요

(E)-3-(trifluoromethyl)cinnamic acid is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. It is a member of cinnamic acids, a member of styrenes and a member of (trifluoromethyl)benzenes. It is functionally related to a trans-cinnamic acid.

이름 및 식별자

우선 이름: m-(Trifluoromethyl)cinnamic acid
IUPAC: (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
현지명: (E)-m-(트리플루오로메틸)신남산
영어명: (E)-m-(trifluoromethyl)cinnamic acid
분자식: C10H7F3O2
분자량: 216.16

이름 및 동의어

3-(Trifluoromethyl)cinnamic acid67801-07-4779-89-5(E)-m-(Trifluoromethyl)cinnamic acidm-(trifluoromethyl)cinnamic acid3-(3-(Trifluoromethyl)phenyl)acrylic acidtrans-3-(trifluoromethyl)cinnamic acidP9LJ9ON37W2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-, (2E)-CINACALCET (M8)EINECS 212-301-6EINECS 267-126-8

이름 더 보기

(E)-m-(트리플루오로메틸)신남산Cinacalcet Impurity IICinacalcet Impurity 97(E)-3-(Trifluoromethyl)cinnamic acid3-(Trifluoromethyl)-trans-cinnamic acidCinacalcet Impurity 8/Cinacalcet cinnamic acid impurity

2-Propenoic acid, 3-(3-(trifluoromethyl)phenyl)-(2E)-3-[3-(Trifluoromethyl)phenyl]-2-propenoic acidm-(Trifluoromethyl)cinnamic acid, (trans)-2-Propenoic acid, 3-(3-(trifluoromethyl)phenyl)-, (2E)-DTXSID908868953-(3-(Trifluoromethyl)phenyl)-2-propenoic acid3-[3-(TRIFLUOROMETHYL)PHENYL]-2-PROPENOIC ACID3-[3-(trifluoromethyl)phenyl]acrylic acid

데이터베이스 식별자

CAS: 67801-07-4、779-89-5
PubChem CID: 719451
DTXSID: DTXSID90886895
ChEMBL: CHEMBL2387748
ChEBI: CHEBI:60704
UNII: P9LJ9ON37W
EC Number: 212-301-6、267-126-8
Nikkaji: J103A、J534.255D

물성

구조 계산 물성

XLogP: 3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 258

물리화학적 성질

녹는점: 135 · 135-136 °C
끓는 점: 289.6 · 289.6±35.0 °C(Predicted)
밀도: 1.363 · 1.363±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.25 · 4.25±0.10(Predicted)
색상: 흰색에서 황백색까지
EPA: (E)-m-(Trifluoromethyl)cinnamic acid (67801-07-4)

안전 및 규제

GHS 분류

GHS Classification · 6건

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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

유해성 정보

Regulatory InformationStatus: Active Update: 08-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27193

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

안전 데이터

tsca: TSCA listed

화학 및 산업

용도 및 제조

General Manufacturing Information · 2건

2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-: INACTIVE

2-Propenoic acid, 3-[3-(trifluoromethyl)phenyl]-, (2E)-: INACTIVE

응용 분야

용도(E)-3-(3-(Trifluoromethyl)phenyl)acrylic Acid is a reagent used in the preparation of new tacrine-cinnamic acid hybrids as cholinerase inhibitors against Alzheimer’s diseases.

공급사31 곳

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

烟台盛凯伦生物制品有限公司13356901049 · [email protected]

上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]

烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]

Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]

추가 설명

정의ChEBI: A member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position.