2,3,6-트리플루오로벤조산

2,3,6-Trifluorobenzoic acid

HCID 520062

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2358-29-4
표준 SMILES: O=C(O)c1c(F)ccc(F)c1F
InChIKey: MGUPHQGQNHDGNK-UHFFFAOYSA-N
분자식: C7H3F3O2
평균 분자량: 176.09 g/mol
단동위원소 질량: 176.00851382

이름 및 식별자

우선 이름: 2,3,6-Trifluorobenzoic acid
IUPAC: 2,3,6-trifluorobenzoic acid
현지명: 2,3,6-트리플루오로벤조산
영어명: 2,3,6-Trifluorobenzoic acid
분자식: C7H3F3O2
분자량: 176.09

이름 및 동의어

2,3,6-Trifluorobenzoic acid2358-29-4DTXSID00334236RefChem:814392,3,6-tri-fluorobenzoic acidDTXCID10285326624-316-9Benzoic acid, 2,3,6-trifluoro-2,3,6-Trifluorobenzoicacid2,5,6-Trifluorobenzoic acidMFCD000024092,3,6-trifluoro-benzoic acid

이름 더 보기

2,3,6-트리플루오로벤조산2,3,6-트라이플루오로벤조산2,3,6-TrifLRARECHEM AL BO 02672,3,6-Trifluorobenzo2,3,6-Trilfuorobenzoic acid2,3,6-Trifluorobenzoicacid98%2,3,6-Trifluorobenzoic acid 98%

SCHEMBL148195SCHEMBL365563SCHEMBL31258574SBB0481932,3,6-Trifluorobenzoic acid, 99%AKOS005762870AC-4007CS-W008212

데이터베이스 식별자

CAS: 2358-29-4
PubChem CID: 520062
DTXSID: DTXSID00334236
EC Number: 624-316-9
Nikkaji: J534.184A

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: 185

물리화학적 성질

녹는점: 130 · 130-131 °C (lit.)
끓는 점: 233.5 · 233.5±35.0 °C(Predicted)
밀도: 1.536 · 1.536±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 2 · 2.00±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 2579153 · 2579153
InChI: InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey: MGUPHQGQNHDGNK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C=CC(F)=C1F

화학적 성질

white to light yellow crystal powder

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 47 reports by companies from 7 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

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

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

규제 정보

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

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 참고 사항: 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, 2,3,6-trifluoro-: ACTIVE

응용 분야 · 2건

용도2,3,6-Trifluorobenzoic acid is a trifluorinated analogue of Benzoic acid (B203900). 2,3,6-Trifluorobenzoic acid is a very useful synthetic intermediate that is commonly used to prepare inhibitors of malaria aspartyl proteases Plasmepsin I and II.

일반 설명Raman and FTIR spectra of the 2,3,6-tri-fluorobenzoic acid was studied.