4-Chloro-2-fluorobenzoic acid (HCID 99152)

이름 및 식별자

우선 이름: 4-Chloro-2-fluorobenzoic acid
IUPAC: 4-chloro-2-fluorobenzoic acid
영어명: 4-Chloro-2-fluorobenzoic acid
분자식: C7H4ClFO2
분자량: 174.56

이름 및 동의어

4-Chloro-2-fluorobenzoic acid446-30-02-fluoro-4-chlorobenzoic acidBenzoic acid, 4-chloro-2-fluoro-MU5ZEU8Q5VEINECS 207-162-3NSC-190363DTXSID60196236NSC 190363RefChem:98365DTXCID70118727207-162-3

이름 더 보기

BUTTPARK 19\01-70TIMTEC-BB SBB003797RARECHEM AL BO 0755Furosemide Impurity 304-Chloro-2-Fluorobenzoic4-Chlor-2-fluorbenzoesure4-Chloro-2-fluorobenzoic aicd4-Chloro-2-fluorobenzoicacid98%

InChI=1/C7H4ClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11ZLPXBWMVZANJJQ-UHFFFAOYSA-NMFCD000424684-chloro-2-fluoro-benzoic acid4-Chloro-2-fluorobenzoicacidNSC190363UNII-MU5ZEU8Q5VSCHEMBL392840

데이터베이스 식별자

CAS: 446-30-0
PubChem CID: 99152
DTXSID: DTXSID60196236
UNII: MU5ZEU8Q5V
EC Number: 207-162-3
Nikkaji: J196.140C

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 163

실험 및 물리화학적 성질

LogP2.28

물리화학적 성질

녹는점: 204 · 204-208 °C (lit.)
끓는 점: 274.7 · 274.7±20.0 °C(Predicted)
밀도: 1.4016 · 1.4016 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.04 · 3.04±0.10(Predicted)
색상: 흰색에서 거의 흰색
수용성: 불용성
BRN: 973358 · 973358
InChI: InChI=1S/C7H4ClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey: ZLPXBWMVZANJJQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C=C1F
NIST: 4 · 4-Chloro-2-fluorobenzoic acid(446-30-0)
EPA: 4 · Benzoic acid, 4-chloro-2-fluoro- (446-30-0)

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

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

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

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-chloro-2-fluoro-: ACTIVE

응용 분야 · 2건

용도4-Chloro-2-fluorobenzoic acid may be used in the following studies:As starting reagent for the synthesis of furosemide.Synthesis of 4′-chloro-2′-fluoroacetophenone.Synthesis of novel herbicidal isoxazolecarboxamides. Preparation of potential liquid crystals.

일반 설명4-Chloro-2-fluorobenzoic acid is a halogen benzoic acid. It is a non-liquid crystalline carboxylic acid derivative. It has been reported to form hydrogen bonded complexes with benzoylhydrazine-based azobenzene compound. Octanol/water partition coefficient Kow of 4-chloro-2-fluorobenzoic acid has been determined by shake-flask method.