2(3H)-Benzoxazolone (HCID 6043)

概要

2-benzoxazolinone is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as a phytoalexin and an allelochemical.

名称と識別子

優先名称: 2(3H)-Benzoxazolone
IUPAC: 3H-1,3-benzoxazol-2-one
現地名: 2-ベンゾオキサゾリノン
英語名: 2-Benzoxazolinone
分子式: C7H5NO2
分子量: 135.12

名称と別名

2-BENZOXAZOLINONE59-49-4Benzoxazolone2(3H)-Benzoxazolonebenzoxazolin-2-onebenzoxazolin-2(3H)-onebenzoxalinoneDTXSID9049324CHEBI:145233NSC-38123X996Q809VDTXCID8029280

名称をさらに表示

2-ベンゾオキサゾリノンベンゾオキサゾール-2-オールベンゾオキサゾロンベンゾオキサゾリン-2(3H)-オンベンゾオキサゾール-2(3H)-オン2,3-ジヒドロベンゾオキサゾール-2-オンベンゾキサゾロン2(3H)-ベンゾオキサゾロン2-ヒドロキシベンゾオキサゾール2‐ベンゾオキサゾリノン1,3-ベンゾキサゾール-2(3H)-オン2-ベンゾキサゾリノン2-ベンゾオキサゾリノン, 98%benzo[d]oxazol-2-ol3H-BENZOOXAZOL-2-ONEusafek-5429USAF ek-5429AKOS B0297572-Benzoxaxolol2-BENZOXAZOLONE

benzoxazolone-2RefChem:85562200-430-0Benzoxazolinone1,3-Benzoxazol-2(3H)-one2-HydroxybenzoxazoleBenzo[D]Oxazol-2(3H)-One2-Benzoxazolol

データベース識別子

CAS: 59-49-4
PubChem CID: 6043
DTXSID: DTXSID9049324
ChEMBL: CHEMBL280323
ChEBI: CHEBI:145233
UNII: 3X996Q809V
EC Number: 200-430-0
Nikkaji: J36.095C

物性

構造計算による物性

XLogP: 1.2
極性表面積: 38.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 158

実験および物理化学的性質

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP · 2 件

1.16

Solubility>20.3 [ug/mL] (The mean of the results at pH 7.4)

Boiling Point335.00 °C. @ 760.00 mm Hg

Melting Point141 - 142 °C

Physical DescriptionSolid

物理化学的性質

融点: 137 · 137-139 °C(lit.)
沸点: 248.79 °C · 248.79°C (rough estimate)
比重(密度): 1.3124 · 1.3124 (rough estimate)
屈折率: 1.58 · 1.5800 (estimate)
闪点: 160 °C · 160 °C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 9.5 · 9.50±0.70(Predicted)
外見: 粉
色: ライトベージュからブラウングレー
水溶解度: 熱湯に溶ける
BRN: 119481 · 119481
InChI: 1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKey: ASSKVPFEZFQQNQ-UHFFFAOYSA-N
SMILES: O=C1Nc2ccccc2O1
LogP: 1.16 · 1.160
CAS データベース: 59 · 59-49-4(CAS DataBase Reference)
NISTの化学物質情報: Benzoxazolone(59-49-4)
EPAの化学物質情報: 2 · 2-Benzoxazolinone (59-49-4)

化学的性質

化学的特性light beige to brown-grey powder. insoluble in water, soluble in benzene, chlorobenzene and other solvents.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (36.8%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DM4905000
ridadr: 2811
毒性: LD50 orl-rat: 700 mg/kg MDCHAG 4(1),308,64
hs_code: 29349990
risk_code: 20/21/22-22-24/25-36/37/38
hazard_code: Xn
hazard_note: Harmful
safety_code: 36-24/25-26
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

General Manufacturing Information2(3H)-Benzoxazolone: ACTIVE

応用分野 · 2 件

用途有機合成原料。

一般的な説明2-Benzoxazolinone is a phytoanticipin and its biotransformation by endophytic fungi isolated from Aphelandra tetragona was studied. 2-Benzoxazolinone is a natural chemical produced by rye (Secale cereale) and has strong phytotoxic properties.

調製方法 · 1 件

製造方法2-benzoxazolinone synthesis method: add o-aminophenol, urea and solvent chlorobenzene into the reaction kettle, protect with nitrogen, the reaction temperature is 50～132 ℃, the reaction time is 6h, after the reaction is completed, it is cooled with ice brine, crystallized, Filter the finished product. It is also possible to use o-aminophenol to react with phosgene in the solvent chlorobenzene, quickly pass phosgene within 20 ~ 40 ° C, then heat up to 100 ~ 130 ° C, and then pass phosgene at a lower speed, after the reaction is completed, pass nitrogen to catch up. Phosgene, after work-up, can also obtain 2-benzoxazolinone.

上流・下流製品情報

上流原料

2-アミノフェノールジチオ炭酸S,S-ビス(1-フェニル-1H-テトラゾール-5-イル)1-フェニル-5-メルカプト-1H-テトラゾール 2,3-ジクロロ-5-ニトロピリジンサリチルヒドロキサム酸 3-クロロ-5-ニトロ-2-ピリドン

下流製品

2,6-ジクロロベンゾオキサゾール (2-オキソ-1,3-ベンゾキサゾール-3(2H)-イル)アセトアルデヒド 2(3H)-Benzoxazolone, 3-(3-hydroxypropyl)-3-(2-Chloro-acetyl)-3H-benzooxazol-2-one [3-(3-Chloro-9-oxa-1,2,10-triaza-anthracen-10-yl)-propyl]-dimethyl-amine 2-Chloro-10-methyl-3,4-diazaphenoxazine 2(3H)-Benzoxazolone, 5-hydroxy-

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補足説明

定義ChEBI: 2-benzoxazolinone is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as an allelochemical and a phytoalexin.