2-(트리플루오로메틸)벤즈이미다졸

2-(Trifluoromethyl)-1H-benzimidazole

HCID 67560

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 312-73-2
표준 SMILES: FC(F)(F)c1nc2ccccc2[nH]1
InChIKey: MXFMPTXDHSDMTI-UHFFFAOYSA-N
분자식: C8H5F3N2
평균 분자량: 186.13 g/mol
단동위원소 질량: 186.04048282

개요

2-(trifluoromethyl)-1H-benzo[d]imidazole is a member of benzimidazoles.

이름 및 식별자

우선 이름: 2-(Trifluoromethyl)-1H-benzimidazole
IUPAC: 2-(trifluoromethyl)-1H-benzimidazole
현지명: 2-(트리플루오로메틸)벤즈이미다졸
영어명: 2-(Trifluoromethyl)benzimidazole
분자식: C8H5F3N2
분자량: 186.13

이름 및 동의어

312-73-22-(Trifluoromethyl)-1H-benzimidazole2-(trifluoromethyl)-1H-1,3-benzodiazoleDTXSID00185129RefChem:462506DTXCID60107620625-555-12-(Trifluoromethyl)benzimidazole2-(trifluoromethyl)-1H-benzo[d]imidazole1H-Benzimidazole, 2-(trifluoromethyl)-2-Trifluoromethylbenzimidazole2-Trifluoromethyl benzimidazole

이름 더 보기

2-(트리플루오로메틸)벤즈이미다졸2-(트라이플루오로메틸)벤지마이다졸Compound Fr12535RARECHEM AQ NN 00722-Trifluoromethyl-benzimidazo2-trifluoromethyl-benzimidazol3-TRIFLUOROMETHYL BENZIMIDAZOLE2-(trifluoromethyl)-1h-benzimidazol

MFCD00022675BRN 0163420CW4L3FK2452-(Trifluoromethyl)benzoimidazoleBenzimidazole, 2-trifluoromethyl-2-Trifluoromethyl-1H-benzoimidazoleBIDD:GT0492CHEMBL55641

데이터베이스 식별자

CAS: 312-73-2
PubChem CID: 67560
DTXSID: DTXSID00185129
ChEMBL: CHEMBL55641
ChEBI: CHEBI:228416
UNII: CW4L3FK245
EC Number: 625-555-1
Nikkaji: J69.238G

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 28.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 192

실험 및 물리화학적 성질

Solubility>27.9 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 208 · 208-211 °C(lit.)
끓는 점: 262.8 · 262.8±40.0 °C(Predicted)
밀도: 1.3658 · 1.3658 (estimate)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 9.25 · 9.25±0.10(Predicted)
수용성: 실질적으로 불용성
InChI: InChI=1S/C8H5F3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)
InChIKey: MXFMPTXDHSDMTI-UHFFFAOYSA-N
SMILES: C1(C(F)(F)F)NC2=CC=CC=C2N=1
NIST: 2 · 2-Trifluoromethylbenzimidazole(312-73-2)

화학적 성질

light grey fine powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H300 (97.5%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.