2-플루오로-6-(트라이플루오로메틸)벤조산

2-Fluoro-6-(trifluoromethyl)benzoic acid

HCID 688123CAS 32890-94-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1c(F)cccc1C(F)(F)F
InChIKey: LNARMXLVVGHCRP-UHFFFAOYSA-N
분자식: C8H4F4O2
평균 분자량: 208.11 g/mol
단동위원소 질량: 208.01474201

이름 및 식별자

우선 이름: 2-Fluoro-6-(trifluoromethyl)benzoic acid
IUPAC: 2-fluoro-6-(trifluoromethyl)benzoic acid
현지명: 2-플루오로-6-(트라이플루오로메틸)벤조산
영어명: 2-FLUORO-6-(TRIFLUOROMETHYL)BENZOIC ACID
분자식: C8H4F4O2
분자량: 208.11

이름 및 동의어

2-Fluoro-6-(trifluoromethyl)benzoic acid32890-94-1DTXSID40350793RefChem:87114DTXCID80301860626-017-9LNARMXLVVGHCRP-UHFFFAOYSA-NMFCD00040981Benzoic acid, 2-fluoro-6-(trifluoromethyl)-6-fluoro-2-trifluoromethylbenzoic acidSCHEMBL503596alpha,alpha,alpha,6-Tetrafluoro-o-toluic Acid

이름 더 보기

2-플루오로-6-(트라이플루오로메틸)벤조산BUTTPARK 29\06-66RARECHEM AL BO 06266-Tetrafluoro-O-Toluic Acid8-Quinolinol cadmium complexà,à,à,6-tetrafluoro-o-toluic acid2-Fluoro-6-(Trifluoromethyl)Benzoic Ac2-Fluoro-6-(trifluoromethyl)benzoicacid98%

2-fluoro-6-trifluoromethylbenzoic acidAC-3990PS-80482-fluoro-6-trifluoromethyl-benzoic acidSY049349EN300-976696-fluoro-2-(trifluoromethyl)benzoic acidOTF-BOA-6F

데이터베이스 식별자

CAS: 32890-94-1
PubChem CID: 688123
DTXSID: DTXSID40350793
EC Number: 626-017-9
Nikkaji: J267.272C

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 226

물리화학적 성질

녹는점: 85 · 85-87 °C (lit.)
끓는 점: 232 ℃ · 232℃
밀도: 1.489 · 1.489
인화점: 94 ℃ · 94℃
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: 수정 덩어리
산도 계수 (pKa): 2.3 · 2.30±0.36(Predicted)
색상: 흰색에서 연한 노란색
BRN: 2112882 · 2112882
InChI: InChI=1S/C8H4F4O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14)
InChIKey: LNARMXLVVGHCRP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(C(F)(F)F)C=CC=C1F

화학적 성질

White to pale yellowish crystalline chunks

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.