5-Tert-butyl-m-xylene (HCID 7378)

名称と識別子

優先名称: 5-Tert-butyl-m-xylene
IUPAC: 1-tert-butyl-3,5-dimethylbenzene
現地名: 5-tert-ブチル-m-キシレン
英語名: 1-tert-Butyl-3,5-dimethylbenzene
分子式: C12H18
分子量: 162.27

名称と別名

5-tert-Butyl-m-xylene98-19-11-tert-Butyl-3,5-dimethylbenzeneBenzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-1,3-Dimethyl-5-tert-butylbenzenem-Xylene, 5-tert-butyl-5-tert-Butyl-1,3-dimethylbenzeneNSC 11016Benzene, 5-tert-butyl-1,3-dimethyl-EINECS 202-647-61-(1,1-Dimethylethyl)-3,5-dimethylbenzene2GX9N8TLC9

名称をさらに表示

5-tert-ブチル-m-キシレン1-(1,1-ジメチルエチル)-3,5-ジメチルベンゼン1,3-ジメチル-5-tert-ブチルベンゼン1,3-ジメチル-5-(1,1-ジメチルエチル)ベンゼン1-tert-ブチル-3,5-ジメチルベンゼン5-(1,1-ジメチルエチル)-1,3-ジメチルベンゼン5-T-ブチル-M-キシレン4-tert-Butyl-2,6-dimethylbenzeneLowinox TBMX5-butyl-xyleneButyl-m-xylenet-Butyl-m-xylenetert-Butyl-m-xylene5-tert-butyl-m-xylen5-T-BUTYL-1,3-XYLENE

BRN 1853314AI3-02460NSC-11016Benzene, 1,3-dimethyl-5-(1,1-dimethylethyl)-DTXSID20526594-05-00-01130 (Beilstein Handbook Reference)XYLOMETAZOLINE HYDROCHLORIDE IMPURITY D [EP IMPURITY]XYLOMETAZOLINE HYDROCHLORIDE IMPURITY D (EP IMPURITY)

データベース識別子

CAS: 98-19-1
PubChem CID: 7378
DTXSID: DTXSID2052659
UNII: 2GX9N8TLC9
EC Number: 202-647-6
Nikkaji: J107.267F

物性

構造計算による物性

XLogP: 4.3
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: 12
形式電荷: 0
複雑度: 131

実験および物理化学的性質

Kovats Retention Index · 3 件

1163.6；1164；1165.2；1165；1163；1169.6；1152；1163；1152；1169；1152

1151；1146.85；1160；1140；1160

1391.4；1430.8；1385；1385

物理化学的性質

融点: -18 °C · -18 °C
沸点: 205 · 205-206 °C(lit.)
比重(密度): 0.867 g/mL · 0.867 g/mL at 25 °C(lit.)
蒸気圧: 0.4 hPa · 0.4 hPa (20 °C)
屈折率: 20 · n20/D 1.495(lit.)
闪点: 162 °F · 162 °F
貯蔵温度: 30 °C · Store below +30°C.
外見: clear liquid
色: Colorless to Almost colorless
PH: 7 · 7 (H2O, 20℃)
BRN: 1853314 · 1853314
Henry's Law Constant: 5.8 · 5.8×10-4 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: InChI=1S/C12H18/c1-9-6-10(2)8-11(7-9)12(3,4)5/h6-8H,1-5H3
InChIKey: FZSPYHREEHYLCB-UHFFFAOYSA-N
SMILES: C1(C(C)(C)C)=CC(C)=CC(C)=C1
CAS データベース: 98 · 98-19-1(CAS DataBase Reference)
EPAの化学物質情報: 5 · 5-tert-Butyl-m-xylene (98-19-1)

化学的性質

化学的特性clear colourless to slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, 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 46 reports by companies from 5 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 Information · 3 件

Chemical: Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-

Status: Active Update: 23-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23547

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (95.7%)

法規制情報

Regulatory Information · 3 件

Chemical: Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-

Status: Active Update: 23-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23547

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

安全データ

wgk: 3
tsca: TSCA listed
rtecs: ZE3900000
hs_code: 2902 90 00
risk_code: 36/37/38
化審法: (3)-3427
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
自然発火温度: 560 °C DIN 51794
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationBenzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-: ACTIVE

応用分野

使用1-tert-Butyl-3,5-dimethylbenzene has been used in the synthesis of bulky, multi-alkylated diaryl disulfides such as bis(4-tert-butyl-2,6-dimethylphenyl) disulfide and bis(2,4,6-triisopropylphenyl) disulfide.

一般的な説明1-tert-Butyl-3,5-dimethylbenzene participates in the cascade diarylation of N-phenylacetamides with non-prefunctionalized arenes.