2,4-디클로로-5-플루오로-3-니트로벤조산

2,4-Dichloro-5-fluoro-3-nitrobenzoic acid

HCID 2734259CAS 106809-14-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl
InChIKey: PCSAPCNEJUEIGU-UHFFFAOYSA-N
분자식: C7H2Cl2FNO4
평균 분자량: 254 g/mol
단동위원소 질량: 252.93449112

이름 및 식별자

우선 이름: 2,4-Dichloro-5-fluoro-3-nitrobenzoic acid
IUPAC: 2,4-dichloro-5-fluoro-3-nitrobenzoic acid
현지명: 2,4-디클로로-5-플루오로-3-니트로벤조산
영어명: 2,4-Dichloro-5-fluoro-3-nitrobenzoic acid
분자식: C7H2Cl2FNO4
분자량: 254

이름 및 동의어

2,4-Dichloro-5-fluoro-3-nitrobenzoic acid106809-14-7DTXSID10370180RefChem:246232DTXCID90321216630-229-72,4-dichloro-5-fluoro-3-nitro-benzoic AcidC7H2Cl2FNO4MFCD034271372,4-dichloro-3-nitro-5-fluoro benzoic acidBenzoic acid, 2,4-dichloro-5-fluoro-3-nitro-2,4-Dichloro-5-fluoro-3-nitrobenzoicAcid

이름 더 보기

2,4-디클로로-5-플루오로-3-니트로벤조산CAS:106809-14-7TIMTEC-BB SBB0031302,4-Dichloro-3-nitro-5-fluorob2,4-Dichloro-3-hitro-5-fluorobenzoicacid2,4-Dichloro-5-Flouro-3-Nitrobenzoic Acid2,4-dichloro-5-fluoro-3-cyanobenzoic acid5-Fluoro-2,4-dichloro-3-nitrobenzoic acid2,4-difluoro-5-fluoro-3-nitro benzoic acid

SCHEMBL1416240SBB003130AKOS009096477AC-3947CS-W016760FD67947DS-12043SY017928

데이터베이스 식별자

CAS: 106809-14-7
PubChem CID: 2734259
DTXSID: DTXSID10370180
EC Number: 630-229-7
Nikkaji: J2.543.877I

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 15
형식 전하: 0
복잡도: 285

물리화학적 성질

녹는점: 193 · 193-197 °C (lit.)
끓는 점: 390.4 · 390.4±42.0 °C(Predicted)
밀도: 1.7139 · 1.7139 (estimate)
저장 조건: 2 · 2-8°C
물리적 상태: 고체
산도 계수 (pKa): 1.51 · 1.51±0.24(Predicted)
색상: 흰색에서 황백색까지
InChI: 1S/C7H2Cl2FNO4/c8-4-2(7(12)13)1-3(10)5(9)6(4)11(14)15/h1H,(H,12,13)
InChIKey: PCSAPCNEJUEIGU-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(F)c(Cl)c(c1Cl)[N+]([O-])=O

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (25%): 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 (25%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
위험 등급: IRRITANT
기존화학 물질: 2004-3-2917
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2,4-Dichloro-5-fluoro-3-nitrobenzoic acid may be used to synthesize:ethyl 3-(N,N-dimethylamino)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)acrylate7-chloro-1-cyclopropyl-6-fluoro-8-nitro-4-oxo-1,4-dihydroquinoline-3-carboxylic acidethyl-3-(N,N-dimethylamino)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl) acrylatesubstituted 4(1H)-oxoquinoline-3-carboxylic acid

일반 설명2,4-Dichloro-5-fluoro-3-nitrobenzoic acid can be prepared from 2,4-dichloro-5-fluorobenzoic acid.