3-Phenoxybenzoic acid (HCID 19539)

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 물성

XLogP: 3.9
극성 표면적: 46.5 Å²
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 · 4건

Pesticides -> Insecticides -> Pyrethroid insecticides -> Pyrethroid ester insecticides -> Transformation products

Pesticide -> transformation product

Environmental transformation -> Pesticide transformation products (metabolite, successor)

Pesticide degradation product

LogP · 2건

3.91

3.6

Melting Point149 - 150 °C

Physical DescriptionSolid

Collision Cross Section · 2건

155.6 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1038321]

155.84 Å² [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)
산도 계수 (pKa): 3.95 · 3.95(at 25℃)
물리적 상태: 고체
색상: 흰색에서 황백색까지
수용성: 물에 용해됩니다.
BRN: 2105574 · 2105574
InChI: InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
InChIKey: NXTDJHZGHOFSQG-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1
EPA: 3 · Benzoic acid, 3-phenoxy- (3739-38-6)

화학적 성질

ALMOST WHITE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

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 · 4건

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: 29189090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: 9
스토리지 클래스: 11 - Combustible Solids

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 · 1건

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 · 3건

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).

상·하류 제품 정보

하류 제품

공급사50 곳

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]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

上海策嵘生物科技有限公司[email protected]

추가 설명

정의ChEBI: A phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides.

연결된 노트

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