Methyl 3-fluoro-4-nitrobenzoate

HCID 592761

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 185629-31-6
표준 SMILES: COC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIKey: FKMZNQQOPCCUTD-UHFFFAOYSA-N
분자식: C8H6FNO4
평균 분자량: 199.14 g/mol
단동위원소 질량: 199.02808589

이름 및 식별자

우선 이름: Methyl 3-fluoro-4-nitrobenzoate
IUPAC: methyl 3-fluoro-4-nitrobenzoate
영어명: METHYL 3-FLUORO-4-NITROBENZENECARBOXYLATE
분자식: C8H6FNO4
분자량: 199.14

이름 및 동의어

Methyl 3-fluoro-4-nitrobenzoate185629-31-6Benzoic acid, 3-fluoro-4-nitro-, methyl esterDTXSID00343863RefChem:815453DTXCID80294940642-739-7Methyl 3-Fluoro-4-nitrobenzenecarboxylate3-Fluoro-4-nitrobenzoic acid methyl esterMFCD08444027SCHEMBL5934Methyl3-fluoro-4-nitrobenzenecarboxylate

이름 더 보기

Methyl3-fluoro-4-nitrobenzoate98%Methyl 3-fluoro-4-nitrobenzoate 98%2-Fluoro-4-(methoxycarbonyl)nitrobenzeneMETHYL 3-FLUORO-4-NITROBENZENECARBOXYLATMETHYL 3-FLUORO-4-NITROBENZENECARBOXYLATE ISO 9001：2015 REACH

M04159methyl 3-fluoro-4-nitro-benzoatemethyl 3-fluro-methyl 3-fluro-4nitrobenzoateSCHEMBL13676425SCHEMBL29556186CS-M0953Methyl 3-fluoro-4-nitrobenzoate #

데이터베이스 식별자

CAS: 185629-31-6
PubChem CID: 592761
DTXSID: DTXSID00343863
EC Number: 642-739-7

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 72.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 240

물리화학적 성질

녹는점: 59 · 59-61°
끓는 점: 314.6 · 314.6±32.0 °C(Predicted)
밀도: 1.388 · 1.388±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 고체
InChI: InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,1H3
InChIKey: FKMZNQQOPCCUTD-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C([N+]([O-])=O)C(F)=C1

화학적 성질

Light yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: WGK 3
HS 번호: 2916399090
risk_code: 22
hazard_code: Xi,Xn
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도In chemical research, Methyl 3-fluoro-4-nitrobenzenecarboxylate can be used to explore its chemical properties and reactivity, especially in the study of fluorides and nitro compounds.