基本情報
- CAS
73459-03-7- 標準SMILES
Cc1cc2occc2c2oc(=O)ccc12- InChIKey
ZJVOHJVSTORGLI-UHFFFAOYSA-N- 分子式
- C12H8O3
- 平均分子量
- 200.19 g/mol
- 単同位体質量
- 200.04734411
概要
5-methylisopsoralen is a white fibrous crystalline solid. (NTP, 1992)
名称と識別子
- 優先名称
- 5-Methyl-2H-furo(2,3-h)-1-benzopyran-2-one
- IUPAC
- 5-methylfuro[2,3-h]chromen-2-one
- 現地名
- 2-メチル-3,9-ジオキサ-8H-ベンゾ[e]インデン-8-オン
- 英語名
- 5-methylangelicin
- 分子式
- C12H8O3
- 分子量
- 200.19
名称と別名
5-Methylangelicin5-Methylisopsoralen73459-03-75-Methyl-2H-furo(2,3-h)-1-benzopyran-2-oneGKJ4N5T6Q4DTXSID50368942H-Furo(2,3-h)-1-benzopyran-2-one, 5-methyl-2H-Furo[2,3-h]-1-benzopyran-2-one, 5-methyl-5-Methyl-2H-furo[2,3-h]-1-benzopyran-2-oneRefChem:537242DTXCID30168945-methylfuro[2,3-h]chromen-2-one
名称をさらに表示
5'-メチルアンゲリシン8-メチル-2H-フロ[2,3-h][1]ベンゾピラン-2-オン8-メチル-2H-フロ[2,3-h]-1-ベンゾピラン-2-オン2-メチル-3,9-ジオキサ-8H-ベンゾ[e]インデン-8-オン５－メチルアンゲリシン５メチルアンゲリシン5-メチル-2H-フロ[2,3-h]クロメン-2-オン5-メチルイソプソラレン5-メチル-2H-フロ[2,3-h]-1-ベンゾピラン-2-オン8-Methyl-2H-furo[2,3-h]-1-benzopyran-2-one8-Methyl-2H-furo[2,3-h][1]benzopyran-2-one2-Methyl-3,9-dioxa-8H-benzo[e]indene-8-one
BRN 4428822Methylangelicin, 5-4-Hydroxy-6-methyl-5-benzofuranacrylic acid gamma-lactoneCHEMBL352646SCHEMBL1115503NIOSH/LV1453000CHEBI:824832H-FURO(2,3-H)(1)BENZOPYRAN-2-ONE, 5-METHYL-
データベース識別子
- CAS
73459-03-7- PubChem CID
- 62267
- DTXSID
DTXSID5036894- ChEMBL
CHEMBL352646- ChEBI
CHEBI:82483- UNII
- GKJ4N5T6Q4
- Nikkaji
- J69.821K
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 39.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 0
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 310
実験および物理化学的性質
LogP2.5
Physical Description5-methylisopsoralen is a white fibrous crystalline solid. (NTP, 1992)
物理化学的性質
- 沸点
- 297.91 °C · 297.91°C (rough estimate)
- 比重(密度)
- 1.2206 · 1.2206 (rough estimate)
- 屈折率
- 1.555 · 1.5550 (estimate)
- EPAの化学物質情報
- 5 · 5-Methylisopsoralen (73459-03-7)
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。
危険有害性情報
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
安全と保護具
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill ResponseSTORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
毒性情報
Carcinogen Classification
5-Methylangelicin plus ultraviolet A radiation
Group 3: Not classifiable as to its carcinogenicity to humans
Volume Sup 7: Overall Evaluations of Carcinogenicity: An Updating of IARC Monographs Volumes 1 to 42, 1987; 440 pages; ISBN 92-832-1411-0 (out of print)
1987
1987
化学と産業
応用分野
一般的な説明White fibrous crystalline solid.
関連反応
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化合物ノート
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