3-フェノキシ安息香酸
3-Phenoxybenzoic acid
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
3739-38-6- 標準SMILES
O=C(O)c1cccc(Oc2ccccc2)c1- InChIKey
NXTDJHZGHOFSQG-UHFFFAOYSA-N- 分子式
- C13H10O3
- 平均分子量
- 214.22 g/mol
- 単同位体質量
- 214.06299418
概要
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.
名称と識別子
- 優先名称
- 3-Phenoxybenzoic acid
- IUPAC
- 3-phenoxybenzoic acid
- 現地名
- 3-フェノキシ安息香酸
- 英語名
- 3-Phenoxybenzoic acid
- 分子式
- C13H10O3
- 分子量
- 214.22
名称と別名
3-Phenoxybenzoic acid3739-38-6m-Phenoxybenzoic acidBenzoic acid, 3-phenoxy-3-PBABENZOIC ACID, m-PHENOXY-DTXSID1038321CHEBI:72631m-(phenyloxy)benzoic acid69DC2655VHDTXCID9018321RefChem:504780
名称をさらに表示
3-フェノキシ安息香酸(1,1'-オキシビスベンゼン)-3-カルボン酸(オキシビスベンゼン)-3-カルボン酸m-フェノキシ安息香酸3‐フェノキシ安息香酸標準品3-フェノキシ安息香酸, 99%(1,1′-オキシビスベンゼン)-3-カルボン酸3-フェノキシ安息香酸標準品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
データベース識別子
- CAS
3739-38-6- PubChem CID
- 19539
- DTXSID
DTXSID1038321- ChEMBL
CHEMBL663- ChEBI
CHEBI:72631- UNII
- 69DC2655VH
- EC Number
- 223-121-2
- Nikkaji
- J60.232I
物性
構造計算による物性補完中
- XLogP
- 3.9
- 極性表面積
- 46.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 233
実験および物理化学的性質
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]-
物理化学的性質
- 融点
- 147 · 147-149 °C (lit.)
- 沸点
- 314.35 °C · 314.35°C (rough estimate)
- 比重(密度)
- 1.1956 · 1.1956 (rough estimate)
- 屈折率
- 1.509 · 1.5090 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- DMSO（微量）、メタノール（微量）
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
Regulatory InformationHazard Traits - Developmental Toxicity; Endocrine Toxicity; Neurotoxicity; Other Toxicological Hazard Traits; Reproductive Toxicity
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
毒性情報
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
安全データ
- wgk
- 3
- rtecs
- DH6293500
- ridadr
- 3077
- 毒性
- mouse,LD50,intraperitoneal,350mg/kg (350mg/kg),Journal of Agricultural and Food Chemistry. Vol. 25, Pg. 9, 1977.
- hs_code
- 2918990090
- risk_code
- 36/37/38
- 化審法
- (3)-995
化学と産業
薬理情報
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
用途と製造
Use Classification
Pesticides -> Insecticides -> Pyrethroid insecticides -> Pyrethroid ester insecticides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Transformation products
応用分野
用途有機合成原料。
使用3-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).
調製方法
純化方法Crystallise the acid from aqueous EtOH. [Beilstein 10 H 138, 10 III 247, 10 IV 316.]
上流・下流製品情報
下流製品
関連反応
49 件
化合物ノート
読み込み中…