基本情報
- 標準SMILES
c1ccc2c(c1)CCO2- InChIKey
HBEDSQVIWPRPAY-UHFFFAOYSA-N- 分子式
- C8H8O
- 平均分子量
- 120.15 g/mol
- 単同位体質量
- 120.05751487
名称と識別子
- 優先名称
- Dihydrobenzofuran
- IUPAC
- 2,3-dihydro-1-benzofuran
- 現地名
- クマラン
- 英語名
- 2,3-Dihydrobenzofuran
- 分子式
- C8H8O
- 分子量
- 120.15
名称と別名
2,3-DIHYDROBENZOFURAN496-16-2Coumaran2,3-Dihydro-1-benzofuranDihydrobenzofuran99E861415LDTXSID2022040CHEBI:87607RefChem:442387DTXCID402040207-817-32,3-dihydrobenzo[b]furan
名称をさらに表示
2,3-ジヒドロベンゾフランジヒドロベンゾフラン2,3-ジヒドロ-1-ベンゾフランジヒドロクマロン2,3-ジヒドロベンゾ[b]フラン2，3ジヒドロベンゾフランクマランBenzofuran,2,3-dihydro-CumaranBUTTPARK 44\01-23Benzodihydrofuran3-Dihydrobenzofuran
Benzofuran, 2,3-dihydro-Dihydrocoumarone2,3-Dihydro-benzofuranMFCD000058552,3-dihydrobenzofuraneKumaranramelteon impurity F1,2-dihydrobenzofuran
データベース識別子
- CAS
496-16-2- PubChem CID
- 10329
- DTXSID
DTXSID2022040- ChEMBL
CHEMBL370688、CHEMBL491738- ChEBI
CHEBI:87607- UNII
- 99E861415L
- EC Number
- 207-817-3
- Nikkaji
- J6.091G
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 9.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 101
実験および物理化学的性質
LogP2.14
Boiling Point188.00 to 189.00 °C. @ 760.00 mm Hg
Melting Point-21.5 °C
Physical DescriptionLiquid
Kovats Retention Index
1188；1187；1207；1191
1223；1224；1219；1211；1221；1216；1237；1226；1224；1226；175.3
2389；2389；2359.8
物理化学的性質
- 融点
- -21 °C · -21°C
- 沸点
- 188 · 188-189 °C (lit.)
- 比重(密度)
- 1.065 g/mL · 1.065 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.549(lit.)
- 闪点
- 152 °F · 152 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- アルコール：可溶
- 外見
- clear liquid
- 比重
- 1.065 · 1.065
- 色
- Colorless to Yellow to Green
- Merck
- 14 · 14,2559
- BRN
- 111928 · 111928
- InChI
- 1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2
- InChIKey
- HBEDSQVIWPRPAY-UHFFFAOYSA-N
- SMILES
- C1Cc2ccccc2O1
- LogP
- 2.14 · 2.140
- CAS データベース
- 496 · 496-16-2(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Benzofuran, 2,3-dihydro-(496-16-2)
- EPAの化学物質情報
- Coumaran (496-16-2)
化学的性質
化学的特性Colorless to light yellow liqui
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (99%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 105 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory InformationStatus: Active Update: 18-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22839
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)；Aquatic Chronic 3 (99%)
法規制情報
Regulatory InformationStatus: Active Update: 18-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/22839
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29329995
- risk_code
- 36/37/38
- 化審法
- (5)-6777
- 消防法
- 危-4-2-III
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25-26
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
General Manufacturing InformationBenzofuran, 2,3-dihydro-: ACTIVE
応用分野
解説2,3-dihydrobenzo[b]furan．C8H8O(120.14)．クマランは，2-(2-ブロモエチル)フェノールを水と加熱するか，クマロンの還元で得られる．油状物．沸点188～189 ℃．d25 1.058．n20D 1.5426．エタノール，エーテルなどに可溶．塩化鉄(Ⅲ)-濃硫酸により紫色を呈する．森北出版「化学辞典（第2版）
用途有機合成原料。
使用2,3-dihydrobenzofuran is widely used in the synthesis of tricyclic compounds and is also an intermediate raw material for the synthesis of some important drugs. It is used in the synthesis of antitumor agents benzofuran sulfonylureas, HIV protease inhibitor amino acid hydroxyethylenesulfonyl, matrix metalloproteinase inhibitor aryl sulfinyl isoxime hydroxamic acid, etc.
一般的な説明Biotransformation of 2,3-dihydrobenzofuran using intact cells of Pseudomonas putida UV4 has been investigated. 2,3-Dihydrobenzofuran is the intermediate formed during catalytic hydrodeoxygenation of benzofuran.
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: 2,3-dihydrobenzofuran is a member of the class of 1-benzofurans that is the 2,3-dihydroderivative of benzofuran. It has a role as a metabolite.
関連反応
116 件
関連ノート
読み込み中…