3,4,5-트리플루오로벤조산

3,4,5-Trifluorobenzoic acid

HCID 853154CAS 121602-93-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cc(F)c(F)c(F)c1
InChIKey: VJMYKESYFHYUEQ-UHFFFAOYSA-N
분자식: C7H3F3O2
평균 분자량: 176.09 g/mol
단동위원소 질량: 176.008514

이름 및 식별자

우선 이름: 3,4,5-Trifluorobenzoic acid
IUPAC: 3,4,5-trifluorobenzoic acid
현지명: 3,4,5-트리플루오로벤조산
영어명: 3,4,5-Trifluorobenzoic acid
분자식: C7H3F3O2
분자량: 176.09

이름 및 동의어

3,4,5-Trifluorobenzoic acid121602-93-5Benzoic acid, 3,4,5-trifluoro-DTXSID50357399RefChem:485706DTXCID60308458624-063-43,4,5-TrifluorobenzoicacidMFCD000749623,4,5-Trifluorobenzoic acid, 98%BBL011907STK802603

이름 더 보기

3,4,5-트리플루오로벤조산3,4,5-트라이플루오로벤조산BUTTPARK 30\01-46RARECHEM AL BO 06823-flurobenzenenitrile3,4,5-Trifluorobenzoic3,4,5-Trifluorobenzoicacid98%3,4,5-Trifluorobenzoic acid 98%

CS-W001340AC-4010AS-14504EN300-688193,4,5-trifluoro benzoic acid255875-61-7SCHEMBL143172SCHEMBL221480

데이터베이스 식별자

CAS: 121602-93-5
PubChem CID: 853154
DTXSID: DTXSID50357399
EC Number: 624-063-4
Nikkaji: J921.392I

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 173

물리화학적 성질

녹는점: 97 · 97-99 °C (lit.)
끓는 점: 116 · 116-118C/100Torr
밀도: 1 · 1,12g/cm
굴절률: 1 · 1,471-1,473
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.46 · 3.46±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 7476737 · 7476737
InChI: InChI=1S/C7H3F3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
InChIKey: VJMYKESYFHYUEQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(F)C(F)=C1
EPA: 3 · Benzoic acid, 3,4,5-trifluoro- (121602-93-5)

화학적 성질

white to light yellow crystal 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

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

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 3,4,5-trifluoro-: ACTIVE

응용 분야 · 1건

용도3,4,5-Trifluorobenzoic acid is an isomer of 2,3,6-Trifluorobenzoic acid (T790050), and both are deriatives of Benzoic acid (B203900). 3,4,5-Trifluorobenzoic acid is also part of a group of compounds that have potential inhibitory activity towards d-amino acid oxidases, deeming them capable of treating mental disorders such as schizophrenia.