2-Fluoro-5-nitrobenzoic acid

HCID 280997CAS 7304-32-7

기본 정보

표준 SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1F
InChIKey: ICXSHFWYCHJILC-UHFFFAOYSA-N
분자식: C7H4FNO4
평균 분자량: 185.11 g/mol
단동위원소 질량: 185.01243583

이름 및 식별자

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

이름 및 동의어

2-Fluoro-5-nitrobenzoic acid7304-32-7DTXSID90299880RefChem:261003DTXCID00251015627-772-7InChI=1/C7H4FNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,112-Fluoro-5-nitrobenzoicacid2-fluoro-5-nitro-benzoic acidMFCD00134238Benzoic acid, 2-fluoro-5-nitro-SCHEMBL195145

이름 더 보기

NSC 133450BUTTPARK 32\01-76RARECHEM AL BO 0445uoro-5-nitrobenzoic acid2-Fluoro-5-nitrobenzotc acid2-FLUORO-5-NITRROBENZOIC ACID2-Fluoro-5-nitrobenzoicAcid>3-Carboxy-4-fluoronitrobenzene2-Fluoro-5-nitrobenzoicacid98%

2-Fluoro-5-nitrobenzoic acid, 98%AC-3983AS-14478SY016914F0391EN300-27785AN-652/42287618F0001-1850

데이터베이스 식별자

CAS: 7304-32-7
PubChem CID: 280997
DTXSID: DTXSID90299880
EC Number: 627-772-7
Nikkaji: J1.129.995D、J374.724G

물성

구조 계산 물성

XLogP: 1.5
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: 142 · 142-144 °C (lit.)
끓는 점: 337.7 · 337.7±27.0 °C(Predicted)
밀도: 1.568 · 1.568±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름, 에탄올에 용해됩니다.
산도 계수 (pKa): 2.54 · 2.54±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 연한 노란색
BRN: 1912835 · 1912835
InChI: InChI=1S/C7H4FNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: ICXSHFWYCHJILC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1F

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 50 reports by companies from 9 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
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Fluoro-5-nitrobenzoic acid may be used in the synthesis of dibenz[b,f]oxazepin-11(10H)-ones, via the nucleophilic aromatic substitution (SNAr) of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH of various 2-aminophenols on solid support, synthesis of substituted dibenzazocines on solid support, via SNAr of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH function of the immobilized polysubstituted phenols, in the synthesis of oxazepines.

일반 설명2-Fluoro-5-nitrobenzoic acid is reported to react with an aldehyde, isonitrile and a primary amine tethered to a Boc-protected internal amino or hydroxyl nucleophile, to afford the Ugi product.