메틸2-니트로-4-(트리플루오로메틸)벤조에이트

Methyl 2-nitro-4-(trifluoromethyl)benzoate

HCID 11276727

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 228418-45-9
표준 SMILES: COC(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: WYTRZKAYPKZGCN-UHFFFAOYSA-N
분자식: C9H6F3NO4
평균 분자량: 249.14 g/mol
단동위원소 질량: 249.02489233

이름 및 식별자

우선 이름: Methyl 2-nitro-4-(trifluoromethyl)benzoate
IUPAC: methyl 2-nitro-4-(trifluoromethyl)benzoate
현지명: 메틸2-니트로-4-(트리플루오로메틸)벤조에이트
영어명: Methyl 2-nitro-4-(trifluoromethyl)benzoate
분자식: C9H6F3NO4
분자량: 249.14

이름 및 동의어

Methyl 2-nitro-4-(trifluoromethyl)benzoate228418-45-9DTXSID70460955RefChem:354424DTXCID60411774MFCD082827722-Nitro-4-trifluoromethylbenzoic Acid Methyl Ester; Methyl 2-Nitro-4-trifluoromethylbenzoateBenzoic acid, 2-nitro-4-(trifluoromethyl)-, methyl esterMethyl 2-nitro-4-trifluoromethylbenzoateMETHYL2-NITRO-4-(TRIFLUOROMETHYL)BENZOATESCHEMBL1450704SCHEMBL30959714

이름 더 보기

메틸2-니트로-4-(트리플루오로메틸)벤조에이트Methyl 2-nitro-4-(trifluoromethyl)benzoate D3Methyl 2-nitro-4-(trifluoromethyl)benzoate 98%Methyl 2-nitro-4-(trifluoromethyl)benzoate ISO 9001：2015 REACH2-nitro-4-(trifluoromethyl)-Benzoic acid methyl ester (9CI ACI)Benzoic acid, 2-nitro-4-(trifluoromethyl)-, methyl ester (9CI, ACI)4-(Methoxycarbonyl)-3-nitrobenzotrifluoride, Methyl 2-nitro-alpha,alpha,alpha-trifluoro-p-toluate

CK2217SBB100537AKOS015995350AS-9388Methyl 2-Nitro4-trifluoromethylbenzoateMethyl 2-Nitro-4 trifluoromethylbenzoateDA-07900SY024500

데이터베이스 식별자

CAS: 228418-45-9
PubChem CID: 11276727
DTXSID: DTXSID70460955
EC Number: 642-713-5

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 72.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 2
무거운 원자 수: 17
형식 전하: 0
복잡도: 312

물리화학적 성질

끓는 점: 272 ℃ · 272℃
밀도: 1.442 · 1.442
인화점: 118 ℃ · 118℃
저장 조건: 2 · 2-8°C(protect from light)
용해도: 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨), DMSO(약간 용해됨)
물리적 상태: 기름
색상: 무색~연황색

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2916399090

화학 및 산업

응용 분야 · 1건

용도Methyl 2-Nitro-4-(trifluoromethyl)benzoate has been used in the synthesis of isoxazolinone antibacterial agents, using nitrogen as a replacement for the stereogenic center of the molecule. Also used in the preparation of benzo[b]azepines as inhibitors of cholesterol ester transfer.n