trans-β-メチルスチレン

trans-beta-METHYLSTYRENE

HCID 252325

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 637-50-3
標準SMILES: C/C=C/c1ccccc1
InChIKey: QROGIFZRVHSFLM-QHHAFSJGSA-N
分子式: C9H10
平均分子量: 118.18 g/mol
単同位体質量: 118.07825032

概要

Isoallylbenzene is a member of styrenes.

名称と識別子

優先名称: trans-beta-METHYLSTYRENE
IUPAC: [(E)-prop-1-enyl]benzene
現地名: trans-β-メチルスチレン
英語名: TRANS-BETA-METHYLSTYRENE
分子式: C9H10
分子量: 118.18

名称と別名

trans-beta-Methylstyrene873-66-5(E)-1-Phenylpropenebenzene, (1E)-1-propenyl-trans-Propenyl benzeneStyrene, beta-methyl-, (E)-beta-Methylstyrene, trans-A5S9N1785ONSC-73958DTXSID101026543RefChem:1100256DTXCID80210822

名称をさらに表示

trans-β-メチルスチレンtrans-βメチルスチレンtrans-1-フェニル-1-プロペンtrans-プロペニルベンゼンTRANS‐Β‐メチルスチレン[(1E)-1-プロペニル]ベンゼン[(1E)-プロパ-1-エン-1-イル]ベンゼン1-[(E)-1-プロペニル]ベンゼン(1E)-1-フェニル-1-プロペン(βE)-β-メチルスチレン(E)-1-フェニルプロペン[(E)-1-プロペニル]ベンゼン(E)-1-フェニル-1-プロペン(E)-1-プロペニルベンゼン(E)-1-メチル-2-フェニルエテン(E)-β-メチルスチレン(E)-1-(フェニル)-1-プロペンtrans-β-methylstyreneTRANS-B-METHYLSTYRENEPROPENYLBENZENE1-PROPENYLBENZENEB-METHYLSTYRENEtrans-1-phenylpropenetrans-1-phenyl-propene(E)-1-phenylprop-1-enetrans-beta-Methylstyrene, stabilized, 97%trans-beta-methyl

212-848-01-Phenylpropenetrans-1-Phenyl-1-propeneProp-1-en-1-ylbenzene[(E)-prop-1-enyl]benzene1-Phenyl-1-propenetrans-Propenylbenzenetrans-1-Propenylbenzene

データベース識別子

CAS: 637-50-3、873-66-5
PubChem CID: 252325
DTXSID: DTXSID101026543
ChEMBL: CHEMBL506013
ChEBI: CHEBI:229144
UNII: A5S9N1785O
EC Number: 212-848-0
Nikkaji: J2.100H、J54.347K

物性

構造計算による物性

XLogP: 3.2
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: 1
重原子数: 9
形式電荷: 0
複雑度: 86.2

実験および物理化学的性質

LogP · 2 件

3,31

3.35

DensityRelative density (water = 1): 0.911

SolubilitySolubility in water, g/100ml at 25 °C: 0.014 (very poor)

Flash Point52 °C

Boiling Point175 °C

Melting Point-29 °C

物理化学的性質

融点: -29 °C · -29°C(lit.)
沸点: 175 °C · 175 °C(lit.)
比重(密度): 0.911 g/mL · 0.911 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.550(lit.)
闪点: 127 °F · 127 °F
貯蔵温度: 2 · 2-8°C
水溶解度: Insoluble in water
溶解性: Chloroform, Methanol (Slightly)
外見: 液体
色: 無色透明～微黄色
BRN: 1361672 · 1361672
Henry's Law Constant: 2.9 · 2.9×10-3 mol/(m3Pa) at 25℃, Hilal et al. (2008)
Dielectric constant: 2.73 · 2.73
安定性: Light Sensitive
InChI: 1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H3/b6-2+
InChIKey: QROGIFZRVHSFLM-QHHAFSJGSA-N
SMILES: C\C=C\c1ccccc1
CAS データベース: 873 · 873-66-5(CAS DataBase Reference)
EPAの化学物質情報: trans-Propenylbenzene (873-66-5)

化学的性質

化学的特性clear colourless to very faintly yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P284, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P331, P332+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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

Fire HazardsFlammable. Gives off irritating or toxic fumes (or gases) in a fire. Above 52 °C explosive vapour/air mixtures may be formed.

UN ClassificationUN Hazard Class: 3; UN Pack Group: III

Chemical DangersThe substance may polymerize. Decomposes on burning. This produces toxic fumes. Reacts with strong oxidants.

Physical DangersThe vapour is heavier than air.

Packaging and LabellingMarine pollutant.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全と保護具

Fire FightingUse water spray, powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 件

Fresh air, rest.

Remove contaminated clothes. Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth.

Safe StorageStore only if stabilized. Fireproof. Well closed. Separated from strong oxidants. Provision to contain effluent from fire extinguishing. Store in an area without drain or sewer access.

Spillage Disposal · 1 件

Remove all ignition sources. Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Ventilation. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT let this chemical enter the environment.

Eye PreventionWear safety spectacles.

Fire PreventionNO open flames, NO sparks and NO smoking. Above 52 °C use a closed system, ventilation and explosion-proof electrical equipment.

毒性情報

Signs and Symptoms · 3 件

Cough. Sore throat.

Redness.

ICSC Environmental DataThe substance is toxic to aquatic organisms. It is strongly advised not to let the chemical enter into the environment.

安全データ

wgk: 2
rtecs: DA8400500
ridadr: UN 2618 3/PG 3
hs_code: 29029000
risk_code: 10-37/38-41-43-51/53-65
化審法: (3)-8
消防法: 危-4-2-III
hazard_code: Xn,N
safety_code: 16-26-36/37/39-61-62
hazard_class: 3.2
packing_group: III
Hazard Classifications: Asp. Tox. 1Eye Dam. 1Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Metabolism/MetabolitesBeta-methylstyrene has known human metabolites that include 2-methyl-3-phenyloxirane and Cinnamyl alcohol.

応用分野

使用Trans-β-methylstyrene was used in the epoxidation reaction of an oxidant solution with a solution of dichloromethane, where nickel is used as a catalyst and benzyltributylammonium bromide as a phase-transfer agent.

一般的な説明The product exhibits potential exothermic hazards at higher temperatures.

調製方法

純化方法Distil it under N2 from powdered NaOH through a Vigreux column (p 11), and pass it through activated neutral alumina before use [Wong et al. J Am Chem Soc 109 3428 1987]. [Beilstein 5 III 1184, 5 IV 1359.]