4,5-Difluorophthalic Acid

HCID 643382CAS 18959-31-4

기본 정보

표준 SMILES: O=C(O)c1cc(F)c(F)cc1C(=O)O
InChIKey: FFSBOABNRUJQFW-UHFFFAOYSA-N
분자식: C8H4F2O4
평균 분자량: 202.11 g/mol
단동위원소 질량: 202.00776505

이름 및 식별자

우선 이름: 4,5-Difluorophthalic Acid
IUPAC: 4,5-difluorophthalic acid
영어명: 4,5-Difluorophthalic acid
분자식: C8H4F2O4
분자량: 202.11

이름 및 동의어

4,5-difluorophthalic acid18959-31-41,2-benzenedicarboxylic acid, 4,5-difluoro-DTXSID80349161RefChem:96469DTXCID40300233889-179-1InChI=1/C8H4F2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14MFCD000775144,5-Difluorobenzene-1,2-dicarboxylic acidSCHEMBL4830274AKOS000278395

이름 더 보기

DK77034,5-DifluorophthalicaciEthyl Acetate Impurity 54,5-difluorobenzene-1,2-dioic acid

CS-W019362AC-9810BS-13960SY022919YSWG52034,5-DifluorophthalicacidAM200807354.5-Difluorophthalic Acid

데이터베이스 식별자

CAS: 18959-31-4
PubChem CID: 643382
DTXSID: DTXSID80349161
EC Number: 889-179-1

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 230

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 161.5 · 161.5-162 °C
끓는 점: 378.7 · 378.7±42.0 °C(Predicted)
밀도: 1.644 · 1.644±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 2.55 · 2.55±0.10(Predicted)
InChI: InChI=1S/C8H4F2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)
InChIKey: FFSBOABNRUJQFW-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(F)=C(F)C=C1C(O)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 2917399590

화학 및 산업

응용 분야 · 1건

용도4,5-difluorophthalic acid can be used to prepare a polyguanidine bactericidal compound miscible with anionic surfactants. 4,5-difluorophthalic acid is used to modify the PHMB molecule so that it has multiple carboxyl groups at the ends and has amphoteric surfactant properties.