기본 정보
- 표준 SMILES
O=C(O)c1ccccc1F- InChIKey
NSTREUWFTAOOKS-UHFFFAOYSA-N- 분자식
- C7H5FO2
- 평균 분자량
- 140.11 g/mol
- 단동위원소 질량
- 140.02735756
이름 및 식별자
- 우선 이름
- 2-Fluorobenzoic acid
- IUPAC
- 2-fluorobenzoic acid
- 현지명
- 2-플루오로벤조산
- 영어명
- 2-Fluorobenzoic acid
- 분자식
- C7H5FO2
- 분자량
- 140.11
이름 및 동의어
2-FLUOROBENZOIC ACID445-29-4o-Fluorobenzoic acidBenzoic acid, 2-fluoro-Benzoic acid, o-fluoro-ortho-Fluorobenzoic acid64UZ32KOO4NSC-10319DTXSID1060001CHEBI:19577RefChem:472615DTXCID5040338
이름 더 보기
2-플루오로벤조산OFBA2-fluorobenzoate2-FLUOROBENZOHYDRAZIDEAdjacent aciduorobenzoic acidAKOS BBS-000038062-Fluorbenzoesure
207-158-1MFCD00002405fluorobenzoic acido-FluorbenzoesaeureNSC 1031941406-98-8o-Fluorobenzoic Acid; NSC 10319;o-Fluorbenzoesaeure [German]
데이터베이스 식별자
- CAS
41406-98-8、445-29-4- PubChem CID
- 9935
- DTXSID
DTXSID1060001- ChEMBL
CHEMBL114383- ChEBI
CHEBI:19577- UNII
- 64UZ32KOO4
- EC Number
- 207-158-1
- Nikkaji
- J26.901H
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 136
물리화학적 성질
- 녹는점
- 122 · 122-125 °C (lit.)
- 끓는 점
- 114 °C · 114 °C
- 밀도
- 1 · 1,46 g/cm3
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 7.2 g/L · 7.2g/L
- 물리적 상태
- 결정질 분말 또는 바늘
- 산도 계수 (pKa)
- 3.27 · 3.27(at 25℃)
- 색상
- 흰색에서 밝은 노란색
- 수용성
- 물에 약간 용해됩니다.
- BRN
- 971265 · 971265
- InChI
- InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- NSTREUWFTAOOKS-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC=C1F
- NIST
- 2 · Benzoic acid, 2-fluoro-(445-29-4)
- EPA
- 2 · Benzoic acid, 2-fluoro- (445-29-4)
화학적 성질
white to light yellow crystal powder. soluble in organic solvents such as benzene, toluene, ketone and ether.The corresponding 2-fluorobenzoyl chloride can be obtained by reacting 2-fluorobenzoic acid with an acid chloride agent such as SOCl2, PCl3, etc.
안전 및 규제
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH0250000
- HS 번호
- 29163900
- risk_code
- 37/38-36/37/38
- hazard_code
- Xi
- safety_code
- 22-26-28-24/25-37/39-36
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도2-Fluorobenzoic acid is an intermediate of the fungicide tritriazole and meclofenamic acid.
용도2-Fluorobenzoic acid may be employed in the preparation of zaragozic acid A analogs. It is also used as an organic chemical synthesis intermediate.
제조 방법
The preparation of 2-fluorobenzoic acid is based on anthranilic acid as raw material, adding anhydrous hydrogen fluoride and sodium nitrite in methoxyethyl methyl ether solvent for diazotization, refluxing for 3 hours, and post-processing to obtain the finished product.
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추가 설명
정의ChEBI: 2-fluorobenzoic acid is a 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a fluorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-fluorobenzoate.
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