CAS 544-25-2 Cycloheptatriene (HCID 11000)

概要

Cycloheptatriene appears as a colorless liquid. Insoluble in water and less dense than water. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. Used to make other chemicals.

名称と識別子

優先名称: Cycloheptatriene
IUPAC: cyclohepta-1,3,5-triene
現地名: 1,3,5-シクロヘプタトリエン
英語名: Cycloheptatriene
分子式: C7H8
分子量: 92.14

名称と別名

Cycloheptatriene544-25-21,3,5-CYCLOHEPTATRIENETropilideneTropilidineTropilidenP58Q106NTFDTXSID5073909RefChem:129514DTXCID7041708208-866-3Cyclohepta-1,3,5-triene

名称をさらに表示

1,3,5-シクロヘプタトリエンシクロヘプタトリエントロピリデン2,4,6-シクロヘプタトリエンシクロヘプタ-1,3,5-トリエンシクロヘプタ-2,4,6-トリエンCHT1,3,5-Cycloheptariene1，3，5-CycioheptatrieneTropiLTropilidinTropylidene

CycloheptatrienTropylidenZykloheptatrien1H-[7]annuleneMFCD00004146Cycloheptatriene; Tropiliden; TropilideneEINECS 208-866-3UN2603

データベース識別子

CAS: 544-25-2
PubChem CID: 11000
DTXSID: DTXSID5073909
ChEBI: CHEBI:37519
UNII: P58Q106NTF
EC Number: 208-866-3
Nikkaji: J14.160G、J2.695.164J

物性

構造計算による物性

XLogP: 2.6
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: 102

実験および物理化学的性質

Chemical Classes · 2 件

Other Classes -> Aliphatics, Unsaturated

Flammable agents - 3rd degree

SpringerMaterials PropertiesCoriolis coupling

LogP2.63

Vapor Pressure23.5 [mmHg]

Physical Description · 2 件

Cycloheptatriene appears as a colorless liquid. Insoluble in water and less dense than water. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. Used to make other chemicals.

Colorless liquid; [CAMEO] Yellow liquid with an unpleasant odor; [Alfa Aesar MSDS]

物理化学的性質

融点: -79.5 °C · -79.5°C
沸点: 116 · 116-117 °C (lit.)
比重(密度): 0.888 g/mL · 0.888 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.519(lit.)
闪点: 80 °F · 80 °F
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), Ethanol (Slightly)
外見: clear liquid
色: Colorless to Light orange to Yellow
水溶解度: 不溶性
BRN: 506066 · 506066
Henry's Law Constant: 2.2 · 2.2×10-3 mol/(m3Pa) at 25℃, Plyasunov and Shock (2000)
Dielectric constant: 2.54 · 2.54
InChI: 1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2
InChIKey: CHVJITGCYZJHLR-UHFFFAOYSA-N
SMILES: C1C=CC=CC=C1
LogP: 2.63 · 2.630
CAS データベース: 544 · 544-25-2(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,3,5-Cycloheptatriene(544-25-2)
EPAの化学物質情報: 1 · 1,3,5-Cycloheptatriene (544-25-2)

化学的性質 · 1 件

化学的特性Cycloheptatriene is a clear yellow to brownish liquid. Insoluble in water and less dense than water. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. It is a ligand in organometallic chemistry and as a building block in organic synthesis. Cycloheptatriene is not aromatic, as reflected by the nonplanarity of the methylene bridge with respect to the other atoms.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (97.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P331, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 1,3,5-Cycloheptatriene

1,3,5-Cycloheptatriene: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelFlammable Liquid Poison

Fire Hazards · 2 件

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Health Hazards · 2 件

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

· TOXIC; may be fatal if inhaled, ingested or absorbed through skin.

Hazards Summary · 1 件

Causes convulsions, regional or general arteriolar constriction, and hemorrhage in oral lethal-dose studies of rats and mice; [RTECS] May polymerize; May be narcotic at high concentrations; [CAMEO] A skin and strong eye irritant; Highly toxic by ingestion; Toxic by skin absorption; An aspiration hazard by ingestion (may cause lung injury); [Alfa Aesar MSDS] See Cyclohexene.

DOT ID and Guide2603 131

安全と保護具

Fire FightingExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

Accidental Release Measures · 2 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 件

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).

Nonfire Spill ResponseExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

Isolation and Evacuation · 2 件

Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:

Immediate precautionary measure

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin

安全データ

F: 10-23
wgk: 3
rtecs: GU3675000
ridadr: UN 2603
hs_code: 29021990
risk_code: 11-25-36/37/38-65
化審法: (9)-884
消防法: 危-4-1-II
hazard_code: F,T
safety_code: 16-26-36/37/39-45-62
hazard_class: 3
packing_group: II
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 OralAquatic Chronic 3Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

UsesUsed to make other chemicals; [CAMEO]

応用分野 · 2 件

使用1,3,5-Cycloheptatriene functions as a ligand in organometallic chemistry and also as a building block in organic synthetic processes. 1,3,5-Cycloheptatriene is applied in cycloheptatrienyl transition zirconium complexes formation and in other organic complex formation processes.

一般的な説明A colorless liquid. Insoluble in water and less dense than water. Flash point 35°F. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. Used to make other chemicals.

調製方法

純化方法Wash the triene with alkali, then fractionally distil it. Store it under N2 or Ar as it resinifies in air. [Dryden J Am Chem Soc 76 2814 1954, Kohler et al. J Am Chem Soc 61 1057 1939, Beilstein 5 IV 280.]