3-Phenoxybenzoic acid
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기본 정보
- CAS
3739-38-6- 표준 SMILES
O=C(O)c1cccc(Oc2ccccc2)c1- InChIKey
NXTDJHZGHOFSQG-UHFFFAOYSA-N- 분자식
- C13H10O3
- 평균 분자량
- 214.22 g/mol
- 단동위원소 질량
- 214.06299418
개요
3-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite.
이름 및 식별자
- 우선 이름
- 3-Phenoxybenzoic acid
- IUPAC
- 3-phenoxybenzoic acid
- 영어명
- 3-Phenoxybenzoic acid
- 분자식
- C13H10O3
- 분자량
- 214.22
이름 및 동의어
3-Phenoxybenzoic acid3739-38-6m-Phenoxybenzoic acidBenzoic acid, 3-phenoxy-3-PBABENZOIC ACID, m-PHENOXY-DTXSID1038321CHEBI:72631m-(phenyloxy)benzoic acid69DC2655VHDTXCID9018321RefChem:504780
이름 더 보기
3-phenoxybenzoicRARECHEM AL BE 0058m-phenoxy-benzoicaci3-phenoxy-benzoicaciPermethrin Impurity 1Permethrin Impurity 9Permethrin Impurity 133-PhenoxybenzoicAcid>
223-121-2MFCD00002498M-PHENOXYBENZOIC ACID FOR CIS-ISOMER3-Phenoxy-benzoic acid3-PBAc3-PhOC6H4COOHCHEMBL663Cambridge id 5155939
데이터베이스 식별자
- CAS
3739-38-6- PubChem CID
- 19539
- DTXSID
DTXSID1038321- ChEMBL
CHEMBL663- ChEBI
CHEBI:72631- UNII
- 69DC2655VH
- EC Number
- 223-121-2
- Nikkaji
- J60.232I
물성
구조 계산 물성보충 중
- XLogP
- 3.9
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 233
실험 및 물리화학적 성질
Pesticides
Pesticides -> Insecticides -> Pyrethroid insecticides -> Pyrethroid ester insecticides -> Transformation products
Pesticide -> transformation product
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide degradation product
LogP
3.91
3.6
Melting Point149 - 150 °C
Physical DescriptionSolid
Collision Cross Section
155.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1038321]
155.84 Ų [M-H]-
물리화학적 성질
- 녹는점
- 147 · 147-149 °C (lit.)
- 끓는 점
- 314.35 °C · 314.35°C (rough estimate)
- 밀도
- 1.1956 · 1.1956 (rough estimate)
- 굴절률
- 1.509 · 1.5090 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 73 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationHazard Traits - Developmental Toxicity; Endocrine Toxicity; Neurotoxicity; Other Toxicological Hazard Traits; Reproductive Toxicity
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
독성 정보
USGS Health-Based Screening Levels for Evaluating Water-Quality
3-Phenoxybenzoic acid
68873
Pesticide degradation product
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
안전 데이터
- wgk
- 3
- rtecs
- DH6293500
- ridadr
- 3077
- 독성
- mouse,LD50,intraperitoneal,350mg/kg (350mg/kg),Journal of Agricultural and Food Chemistry. Vol. 25, Pg. 9, 1977.
- HS 번호
- 2918990090
- risk_code
- 36/37/38
- hazard_code
화학 및 산업
약리 정보
Metabolism/Metabolites3-Phenoxybenozoic acid has known human metabolites that include 3-Phenoxybenzoic acid glucuronide and 3-Phenoxybenzoylglycine.
MeSH Pharmacological Classification
Specific effects of drugs and substances on metabolic pathways such as those occurring through the CYTOCHROME P-450 ENZYME SYSTEM. These include effects that often result in DRUG INTERACTIONS; FOOD-DRUG INTERACTIONS; and HERB-DRUG INTERACTIONS.
Cellular LocationsMembrane
용도 및 제조
Use Classification
Pesticides -> Insecticides -> Pyrethroid insecticides -> Pyrethroid ester insecticides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Transformation products
응용 분야
용도3-Phenoxybenzoic acid was used as standard in the determination of urinary residues of 3-phenoxybenzoic acid by GLC with electron-capture detection method. It was also used in the synthesis of poly(ether-ketones).
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하류 제품
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