3,4-Difluorobenzoic acid (HCID 99166)

이름 및 식별자

우선 이름: 3,4-Difluorobenzoic acid
IUPAC: 3,4-difluorobenzoic acid
영어명: 3,4-Difluorobenzoic acid
분자식: C7H4F2O2
분자량: 158.1

이름 및 동의어

3,4-Difluorobenzoic acid455-86-7Benzoic acid, 3,4-difluoro-EINECS 207-249-6NSC 190686DTXSID60196539RefChem:91065DTXCID50119030207-249-6FPENCTDAQQQKNY-UHFFFAOYSA-NInChI=1/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,113,4-Difluorobenzoicacid

이름 더 보기

TIMTEC-BB SBB006721RARECHEM AL BO 02693,4-Difluorobenzoic3,4-Difluorbenzoesure3,4-Difluorbenzoicacid3,4-Difuorobenzoic acid3, 4-2 fluoro benzoic acid

3,4-difluoro-benzoic acidMFCD00011672NSC-190686EN300-18968F0001-1233Baloxavir Marboxil Impurity 38NSC190686AM20040508

데이터베이스 식별자

CAS: 455-86-7
PubChem CID: 99166
DTXSID: DTXSID60196539
UNII: J5J3RFV8N6
EC Number: 207-249-6
Nikkaji: J150.069D

물성

구조 계산 물성

XLogP: 1.8
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 crystalline powder; Odorless; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 120 · 120-122 °C(lit.)
끓는 점: 257 · 257.0±20.0 °C(Predicted)
밀도: 1.3486 · 1.3486 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 3.8 · 3.80±0.10(Predicted)
물리적 상태: 고체
색상: 하얀색
수용성: 냉수에 약간 용해됨
BRN: 2085848 · 2085848
InChI: InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey: FPENCTDAQQQKNY-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(F)=C1
NIST: 3 · 3,4-Difluorobenzoic acid(455-86-7)
EPA: 3 · Benzoic acid, 3,4-difluoro- (455-86-7)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (83.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 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

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

3,4-Difluorobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

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

Hazard Classes and CategoriesAcute Tox. 4 (83.7%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163900
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-37/39
기존화학 물질: KE-10543
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 3,4-difluoro-: ACTIVE

응용 분야

용도3,4-Difluoro-benzoic Acid is a useful synthetic intermediate. It is used to synthesize 2-arylbenzimidazole derivatives as melanin-concentrating hormone receptor 1 (MCH-R1) antagonists.

일반 설명Ultra-trace determination of 3,4-difluorobenzoic acid in aqueous reservoir fluids has been reported using solid-phase extraction in combination with GC-MS.

상·하류 제품 정보

상류 원료

벤조일플루오라이드,3,4-디플루오로-(9CI)3,4-Difluorotoluene 3,4-Difluorobenzophenone 4-클로로-3-클로로술포닐벤조산 Indapamide Impurity F 4,5-Difluorophthalic anhydride 3,4-디플루오로벤질알코올 3,4-디플루오르벤즈알데히드 4,5-Difluorophthalic acid 3,4-Difluorobenzotrifluoride p-클로로벤조트리클로라이드

하류 제품

Methyl 3,4-difluorobenzoate 2-(3,4-디플루오로페닐)-4,4,5,5-테트라메틸-1,3,2-디옥사보롤란 4,5-Difluoro-2-nitrobenzoyl chloride 메틸3-플루오로-4-모르폴리노벤조에이트

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

연결된 노트

불러오는 중…

3,4-Difluorobenzoic acid

기본 정보