1,3-シクロヘプタジエン

1,3-Cycloheptadiene

HCID 19969

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4054-38-0
標準SMILES: C1=CCCCC=C1
InChIKey: GWYPDXLJACEENP-UHFFFAOYSA-N
分子式: C7H10
平均分子量: 94.15 g/mol
単同位体質量: 94.07825032

名称と識別子

優先名称: 1,3-Cycloheptadiene
IUPAC: cyclohepta-1,3-diene
現地名: 1,3-シクロヘプタジエン
英語名: 1,3-Cycloheptadiene
分子式: C7H10
分子量: 94.15

名称と別名

1,3-CycloheptadieneCyclohepta-1,3-dieneEINECS 223-762-8DTXSID40193566RefChem:72542DTXCID80116057223-762-8GWYPDXLJACEENP-UHFFFAOYSA-NInChI=1/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H4054-38-0cycloheptadieneJ778DM7DZN

名称をさらに表示

1,3-シクロヘプタジエンシクロヘプタ-1,3-ジエン1,3-Cycloheptadiene 95%1,3-CYCLOHEPTADIENE ISO 9001：2015 REACH

1,3-cyclo-heptadieneUNII-J778DM7DZN1,3-Cycloheptadiene, 95%(1Z,3Z)-Cyclohepta-1,3-dieneAKOS015916025F77355FT-0635112SCHEMBL3040

データベース識別子

CAS: 4054-38-0
PubChem CID: 19969
DTXSID: DTXSID40193566
UNII: J778DM7DZN
EC Number: 223-762-8
Nikkaji: J1.062.592K、J2.289.662H、J736.190D、J80.734F

物性

構造計算による物性

XLogP: 2.7
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 76.2

実験および物理化学的性質

SpringerMaterials PropertiesSchoenflies notation

物理化学的性質

融点: -110.4 °C · -110.4°C
沸点: 120 · 120-121 °C (lit.)
比重(密度): 0.868 g/mL · 0.868 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.498(lit.)
闪点: 52 °F · 52 °F
貯蔵温度: 2 · 2-8°C
水溶解度: 619.2 mg/L · 619.2mg/L(温度記載なし)
BRN: 1847604 · 1847604
Henry's Law Constant: 6.2 · 6.2×10-4 mol/(m3Pa) at 25℃, Hilal et al. (2008)
InChI: 1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2
InChIKey: GWYPDXLJACEENP-UHFFFAOYSA-N
SMILES: C1CC=CC=CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 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 CategoriesFlam. Liq. 2 (100%)

安全データ

F: 23
wgk: 3
ridadr: UN 3295 3/PG 2
risk_code: 11-65
hazard_code: F,Xn
safety_code: 16-23-24/25-62
hazard_class: 3.1
packing_group: II
Hazard Classifications: Asp. Tox. 1Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 2 件

使用1,3-Cycloheptadiene was used in the preparation of enantiopure epoxy cycloheptenyl sulfones.

一般的な説明1,3-Cycloheptadiene is a 1,3-cycloalkadiene. Isomerization of highly strained (E,E)-1,3-cycloheptadiene was investigated through double bond rotation, and electrocyclic ring closure. [1,5] Sigmatropic hydrogen shifts in 1,3-cyclohepatdiene were studied by density functional calculations.

調製方法 · 1 件

純化方法Purify the diene by dissolving it in Et2O, washing with 5% HCl, H2O, drying (MgSO4), evaporating, and the residue is distilled under dry N2 through a semi-micro column (some foaming occurs) [Cope et al. J Am Chem Soc 79 6287 1957, UV: Pesch & Friess J Am Chem Soc 72 5756 1950]. [Beilstein 5 IV 390.]