2,4-Difluorobenzoic acid (HCID 74102)

이름 및 식별자

우선 이름: 2,4-Difluorobenzoic acid
IUPAC: 2,4-difluorobenzoic acid
영어명: 2,4-Difluorobenzoic acid
분자식: C7H4F2O2
분자량: 158.1

이름 및 동의어

2,4-Difluorobenzoic acid1583-58-0Benzoic acid, 2,4-difluoro-EINECS 216-430-9DTXSID00166397NSC 10312RefChem:82423DTXCID0088888216-430-9InChI=1/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11NJYBIFYEWYWYAN-UHFFFAOYSA-NMFCD00011670

이름 더 보기

RARECHEM AL BO 02452,4-Difluorobenzoic4-Difluorobenzoic acid2,4-Difuorobenzoic acid2,4-diflurobenzoic acid2,4-Difluorobenzonicacid2,4 diflouro benzoic acid

2,4-Difluorobenzoicacid2,4-dfba2,4-Difluorobenzoic acid; NSC 103122,4-Difluoro-benzoic acidNSC103122,4-difluorbenzoic acid2,4-difluorobezoic acid2,4 difluorobenzoic acid

데이터베이스 식별자

CAS: 1583-58-0
PubChem CID: 74102
DTXSID: DTXSID00166397
EC Number: 216-430-9
Nikkaji: J206.821D

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 161

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

Physical DescriptionWhite, odorless crystalline powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 188 · 188-190 °C (lit.)
끓는 점: 239.5 · 239.5±20.0 °C(Predicted)
밀도: 1.3486 · 1.3486 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO (약간 용해됨), 에틸아세테이트 (약간 용해됨), 메탄올 (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.21 · 3.21±0.10(Predicted)
색상: 옅은 오렌지색에서 밝은 분홍색까지
수용성: 녹는
BRN: 973355 · 973355
InChI: InChI=1S/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey: NJYBIFYEWYWYAN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C=C1F
NIST: 2 · 2,4-Difluorobenzoic acid(1583-58-0)
EPA: 2 · Benzoic acid, 2,4-difluoro- (1583-58-0)

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 76 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzoic acid, 2,4-difluoro-

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

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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, 2,4-difluoro-: ACTIVE

응용 분야

용도2,4-Difluorobenzoic Acid (cas# 1583-58-0) is a compound useful in organic synthesis.

일반 설명Molecular conformation, vibrational and electronic transition analysis of 2,4-difluorobenzoic acid has been investigated by experimental techniques (FT-IR, FT-Raman and UV) and quantum chemical calculations.