3-フェノキシベンズアルデヒド
3-Phenoxybenzaldehyde
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基本情報
- CAS
39515-51-0- 標準SMILES
O=Cc1cccc(Oc2ccccc2)c1- InChIKey
MRLGCTNJRREZHZ-UHFFFAOYSA-N- 分子式
- C13H10O2
- 平均分子量
- 198.22 g/mol
- 単同位体質量
- 198.06807956
概要
3-phenoxybenzaldehyde has been reported in Streptomyces aureus with data available.
名称と識別子
- 優先名称
- 3-Phenoxybenzaldehyde
- IUPAC
- 3-phenoxybenzaldehyde
- 現地名
- 3-フェノキシベンズアルデヒド
- 英語名
- 3-Phenoxybenzaldehyde
- 分子式
- C13H10O2
- 分子量
- 198.22
名称と別名
3-PHENOXYBENZALDEHYDE39515-51-0m-PhenoxybenzaldehydeBenzaldehyde, 3-phenoxy-m-(Phenyloxy)benzaldehydeDTXSID3028005DTXCID8080052ZI2173196RefChem:504775254-487-13-Phenoxy-benzaldehyde3-Formyldiphenyl Ether
名称をさらに表示
3-フェノキシベンズアルデヒド(1,1'-オキシビスベンゼン)-3-カルボアルデヒドm-フェノキシベンズアルデヒドmフェノキシベンズアルデヒド3-ホルミルジフェニルエーテルm-フエノキシベンズアルデヒド(1,1′-オキシビスベンゼン)-3-カルボアルデヒドMETA PHENOXY BENZALDEHYE3-PhenoxybenzaLAKOS BBS-00003181Phenoxybenzaldehyde3-Phenoxy-benzaldehy3-phenoxy-benzaldehydM-PHENOXY BENZALDEHYDE
MFCD000033535-phenoxybenzaldehydeUNII-2ZI2173196SCHEMBL98478PHENOXYBENZALDEHYDE, 3-MRLGCTNJRREZHZ-UHFFFAOYSA-DS-0482AC-10909
データベース識別子
- CAS
39515-51-0- PubChem CID
- 38284
- DTXSID
DTXSID3028005- ChEMBL
CHEMBL22531- UNII
- 2ZI2173196
- EC Number
- 254-487-1
- Nikkaji
- J324G
物性
構造計算による物性補完中
- XLogP
- 3.4
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 197
実験および物理化学的性質
Chemical ClassesOther Classes -> Other Aromatic Compounds
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
LogP3.38
Vapor Pressure0.000164 [mmHg]
Physical DescriptionYellow liquid; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 13 °C · 13 °C
- 沸点
- 169 · 169-169.5 °C11 mm Hg(lit.)
- 比重(密度)
- 1.147 g/mL · 1.147 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.595(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- Chloroform, Dichloromethane (Slightly), Methanol (Slightly)
- 外見
- Oil
- 色
- Colourless to Pale Yellow
- BRN
- 511662 · 511662
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P271, P273, P280, P284, P301+P317, P302+P352, P304+P340, P316, P317, P320, P321, P330, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 134 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzaldehyde, 3-phenoxy-
Status: Cease Manufacture Update: 02-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/2116
3-Phenoxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes somnolence, dyspnea, and salivary gland changes in inhalation lethal-concentration studies of rats; Causes CNS effects in 17-week inhalation study of rats; [RTECS] An irritant; Toxic by ingestion; May be fatal by inhalation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
毒性情報
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Toxicity DataLC50 (rat) = 270 mg/m3/4hr
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CU7560200
化学と産業
用途と製造
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing InformationBenzaldehyde, 3-phenoxy-: ACTIVE
応用分野
使用3-phenoxybenzaldehyde is an important intermediate for the synthesis of pyrethroid pesticides phenothrin, cypermethrin, deltamethrin,fenvalerate, fenpropathrin, flucythrinate, cyhalothrin, etc.
一般的な説明Enantioselective autoinduction during asymmetric hydrocyanation of 3-phenoxybenzaldehyde catalyzed by cyclo[(R)-phenylalanyl-(R)-histidyl] has been investigated. It undergoes hydrogenation catalyzed by Au/Pt bimetallic core/shell nanoparticles to yield 3-phenoxyphenyl methanol.
調製方法
製造方法Synthesis of 3-Phenoxybenzaldehyde: 3-phenoxybenzoic acid is generated by catalytic oxidation of 3-phenoxytoluene, followed by electrolytic reduction to obtain Phenoxybenzyl alcohol , and then selective oxidation with sodium hypochlorite to obtain 3-Phenoxybenzaldehyde.
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上流原料
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