CAS 320-98-9 5-Fluoro-2-nitrobenzoic acid (HCID 2737420)

기본 정보

CAS: 320-98-9
표준 SMILES: O=C(O)c1cc(F)ccc1[N+](=O)[O-]
InChIKey: GHYZIXDKAPMFCS-UHFFFAOYSA-N
분자식: C7H4FNO4
평균 분자량: 185.11 g/mol
단동위원소 질량: 185.01243583

이름 및 식별자

우선 이름: 5-Fluoro-2-nitrobenzoic acid
IUPAC: 5-fluoro-2-nitrobenzoic acid
현지명: 5-플루오로-2-니트로벤조산
영어명: 5-Fluoro-2-nitrobenzoic acid
분자식: C7H4FNO4
분자량: 185.11

이름 및 동의어

5-Fluoro-2-nitrobenzoic acid320-98-9DTXSID70372049RefChem:535847DTXCID80323082608-702-43-fluoro-6-nitrobenzoic acidMFCD000556352-Nitro-5-fluorobenzoic acid5-fluor-2-nitrobenzoic acidCS-W002269AS-15733

이름 더 보기

5-플루오로-2-니트로벤조산BUTTPARK 32\01-77RARECHEM AL BO 09682-Nitro-5-fluorobozoic acid5-Fluoro-2-nitrobenzotc acidBenzoicacid, 5-fluoro-2-nitro-5-Fluoro-2-nitrobenzoicacid98%2-Carboxy-4-fluoronitrobenzene5-Fluoro-2-nitrobenzoicAcid>

SY001851F0694Z600389888BENZOIC ACID, 5-FLUORO-2-NITRO-5-fluoro-2-nitro-benzoic Acid5-Fluoro-2-nitrobenzoicacidGHYZIXDKAPMFCS-UHAM20060088

데이터베이스 식별자

CAS: 320-98-9
PubChem CID: 2737420
DTXSID: DTXSID70372049
EC Number: 608-702-4
Nikkaji: J1.279.304I

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 227

물리화학적 성질

녹는점: 131 · 131-134 °C (lit.)
끓는 점: 344.2 · 344.2±27.0 °C(Predicted)
밀도: 1.568 · 1.568±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 1.89 · 1.89±0.25(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 연한 노란색
InChI: InChI=1S/C7H4FNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey: GHYZIXDKAPMFCS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=CC=C1[N+]([O-])=O

화학적 성질

white to light yellow crystal powder

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)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38-22-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39-22
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

일반 설명5-Fluoro-2-nitrobenzoic acid, an ortho-nitro benzoic acid derivative, can be prepared by the oxidation of 5-fluoro-2-nitrotoluene. It is an intermediate formed during the synthesis of N1-(2,4-dichlorophenyl)-2-amino-5-fluorobenzamide. It participates in the synthesis of novel quinazolinones that are potential inhibitors of p38α mitogen-activated protein kinase (MAPK).