2-メチルベンゾオキサゾール

2-Methylbenzoxazole

HCID 7225CAS 95-21-6
部分構造検索類似構造を探す

基本情報

標準SMILES
Cc1nc2ccccc2o1
InChIKey
DQSHFKPKFISSNM-UHFFFAOYSA-N
分子式
C8H7NO
平均分子量
133.15 g/mol
単同位体質量
133.05276384

概要

2-methylbenzoxazole is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2. It has a role as a flavouring agent and a fluorochrome. It derives from a hydride of a 1,3-benzoxazole.

名称と識別子

優先名称
2-Methylbenzoxazole
IUPAC
2-methyl-1,3-benzoxazole
現地名
2-メチルベンゾオキサゾール
英語名
2-Methylbenzoxazole
分子式
C8H7NO
分子量
133.15

名称と別名

2-Methylbenzoxazole95-21-62-Methyl-1,3-benzoxazole2-MethylbenzoxazolBENZOXAZOLE, 2-METHYL-2-Methyl-4,5-benzo-oxazoleNSC-3824Z0P021V3TICHEBI:51603DTXSID50870432RefChem:475977DTXCID90818156
名称をさらに表示
2-メチルベンゾオキサゾール2メチルベンゾキサゾ-ル2-メチルベンズオキサゾール2-メチルベンゾ[D]オキサゾール3-(3-ブロモフェニル)-1,2,4-オキサジアゾールTABAXOLusafek-982methyl benzoxoleMETHYLBENZOXAZOLE
202-399-92-Methylbenzo[d]oxazole2-methyl-benzoxazoleBenzoxazole, methyl-2-Methyl-4,5-benzoxazoleUSAF EK-9822-methyl-benzooxazoleMFCD00005771

データベース識別子

CAS
95-21-6
PubChem CID
7225
DTXSID
DTXSID50870432
ChEBI
CHEBI:51603
UNII
Z0P021V3TI
EC Number
202-399-9
Nikkaji
J36.854G

物性

構造計算による物性

XLogP
2.2
極性表面積
26 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
0
重原子数
10

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (2-Methylbenzoxazole) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.109-1.115
Flavoring AgentsEU Flavoring substances

物理化学的性質

融点
5 · 5-10 °C(lit.)
沸点
178 °C · 178 °C(lit.)
比重(密度)
1.121 g/mL · 1.121 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.548(lit.)
FEMA
4398 · 4398 | 2-METHYL-4,5-BENZOXAZOLE
闪点
167 °F · 167 °F

化学的性質

化学的特性clear colourless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 135 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzoxazole, 2-methyl-

2-Methylbenzoxazole: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzoxazole, 2-methyl-: Human health tier I assessment
Hazards SummaryA severe skin and eye irritant; Oral LD40 (mouse) = 1,100 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See 2-Mercaptobenzoxazole.
Hazard Classes and CategoriesFlam. Liq. 3 (66.7%)

安全データ

F
8
wgk
3
tsca
TSCA listed
rtecs
DM4850000
ridadr
UN 1760
hs_code
29349990

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as flavoring agent; [JECFA]
Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationBenzoxazole, 2-methyl-: ACTIVE

応用分野

用途有機合成原料。

使用2-Methylbenzoxazole has been used in synthesis of bis-styryl dyes. It is also used in medicine and for the synthesis of other organic compounds.

上流・下流製品情報

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

補足説明

定義ChEBI: A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2.

関連反応

151 件
反応記録を作成

関連ノート

読み込み中…