2-Chloro-6-fluorobenzoic acid

HCID 67947CAS 434-75-3

기본 정보

표준 SMILES: O=C(O)c1c(F)cccc1Cl
InChIKey: XNTIGDVFBDJLTQ-UHFFFAOYSA-N
분자식: C7H4ClFO2
평균 분자량: 174.55 g/mol
단동위원소 질량: 173.98838527

이름 및 식별자

우선 이름: 2-Chloro-6-fluorobenzoic acid
IUPAC: 2-chloro-6-fluorobenzoic acid
영어명: 2-Chloro-6-fluorobenzoic acid
분자식: C7H4ClFO2
분자량: 174.56

이름 및 동의어

2-Chloro-6-fluorobenzoic acid434-75-3Benzoic acid, 2-chloro-6-fluoro-UNII-EUQ5BP41S0EUQ5BP41S0EINECS 207-105-2NSC-190689DTXSID20195841NSC 190689RefChem:86333DTXCID60118332207-105-2

이름 더 보기

RARECHEM AL BO 0022LABOTEST-BB LT004543552-Chloro-6-flurobenzoic acid2-Chloro-6-fluorobenzoicacid97%2-Chloro-6-fluorobenzoic Acid >2-CHLORO-6-FLUROBENZOIC ACID pure2-Chloro-6-fluorobenzoic acid 97%2-Chloro-6-fluorobenzoic acid, 98+%

InChI=1/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11XNTIGDVFBDJLTQ-UHFFFAOYSA-NMFCD000024172-chloro-6-fluoro-benzoic acidSCHEMBL695459GNF-Pf-2650STK3982352-Chloro-6-fluorobenzoic acid, 97%

데이터베이스 식별자

CAS: 434-75-3
PubChem CID: 67947
DTXSID: DTXSID20195841
ChEMBL: CHEMBL578940
UNII: EUQ5BP41S0
EC Number: 207-105-2
Nikkaji: J51E

물성

구조 계산 물성

XLogP: 2.1
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

LogP2.11

물리화학적 성질

녹는점: 155 · 155-157 °C(lit.)
끓는 점: 263.7 · 263.7±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): 2.04 · 2.04±0.10(Predicted)
색상: 흰색에서 회색, 갈색까지
BRN: 973857 · 973857
InChI: InChI=1S/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
InChIKey: XNTIGDVFBDJLTQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C=CC=C1Cl
NIST: 2 · 2-Chloro-6-fluorobenzoic acid(434-75-3)

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 74 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: 29163900
risk_code: 36/37/38-37/38-36-20/21/22
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

응용 분야 · 2건

용도2-Chloro-6-fluorobenzoic Acid is a versatile reactant used in the synthesis of biaryls via decarboxylative Pd-catalyzed cross-coupling with aryl iodides. Also used in the preparation of fluorinated biaryls and heterobiaryls using copper catalyzed decarboxylative cross-coupling of aryl and heteroalyl iodides or bromides with potassium polyfluorobenzoates.

일반 설명2-Chloro-6-fluorobenzoic acid is a two-fold halogenated derivative of benzoic acid.