3,5-ジ-tert-ブチルベンズアルデヒド

3,5-Bis(tert-butyl)benzaldehyde

HCID 1268253

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 17610-00-3
標準SMILES: CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1
InChIKey: BRUITYMDHWNCIG-UHFFFAOYSA-N
分子式: C15H22O
平均分子量: 218.33 g/mol
単同位体質量: 218.16706532

名称と識別子

優先名称: 3,5-Bis(tert-butyl)benzaldehyde
IUPAC: 3,5-ditert-butylbenzaldehyde
現地名: 3,5-ジ-tert-ブチルベンズアルデヒド
英語名: 3,5-Bis(tert-butyl)benzaldehyde
分子式: C15H22O
分子量: 218.33

名称と別名

3,5-Bis(tert-butyl)benzaldehydeRefChem:486539639-397-63,5-Di-tert-butylbenzaldehyde17610-00-33,5-ditert-butylbenzaldehydeBenzaldehyde, 3,5-bis(1,1-dimethylethyl)-MFCD000262983,5-Di-tert-butyl-benzaldehyde3,5-DI-T-BUTYLBENZALDEHYDE3 pound not5-di-tert-butylbenzatdehyle3,5-di-tertbutylbenzaldehyde

名称をさらに表示

3,5-ジ-tert-ブチルベンズアルデヒド3,5‐ジ‐TERT‐ブチルベンズアルデヒド3,5-ジ-T-ブチルベンズアルデヒド3,5-ビス(TERT-ブチル)ベンズアルデヒドRARECHEM AQ A2 00013,5-BIS(TERT-BUTYL)BENZLDEHYDE3,5-Di-tert-butylbenzaldehyde>3,5-Di-tert-butylbenzaldehyde 97%3,5-BIS(TERT-BUTYL)BENZALDEHYDE 97%3,5-Bis(tert-butyl)-1-formylbenzene3,5-Bis(tert-butyl)benzaldehyde,97%

SCHEMBL1897883,5-di-tert butylbenzaldehyde3,5-Di-tert-butylbenzaldehyle3,5-di(t-butyl)-benzaldehydeorb1685283SCHEMBL15356073,5-di-tert -butylbenzaldehydeDTXSID80361484

データベース識別子

CAS: 17610-00-3
PubChem CID: 1268253
DTXSID: DTXSID80361484
ChEBI: CHEBI:231570
EC Number: 639-397-6
Nikkaji: J645.163B

物性

構造計算による物性

XLogP: 4.7
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 219

物理化学的性質

融点: 85 · 85-89 °C(lit.)
沸点: 132 °C/5mmHg · 132°C/5mmHg(lit.)
比重(密度): 0.9445 · 0.9445 (rough estimate)
屈折率: 1.541 · 1.5410 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Almost white
InChI: InChI=1S/C15H22O/c1-14(2,3)12-7-11(10-16)8-13(9-12)15(4,5)6/h7-10H,1-6H3
InChIKey: BRUITYMDHWNCIG-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(C(C)(C)C)=CC(C(C)(C)C)=C1
CAS データベース: 17610 · 17610-00-3(CAS DataBase Reference)

化学的性質

化学的特性off-white powder

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 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

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

安全データ

wgk: 3
hs_code: 29122990
safety_code: 22-24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3,5-Di-tert-butylbenzaldehyde may be used in the synthesis of the following:5-p-pyridyl-15-(3,5-di-tert-butylphenyl)porphyrin via condensation reaction with 4-pyridinecarboxaldehyde and 2,2′-dipyrrylmethane3,5-di-tert-butylphenyl-dipyrromethane via reaction with pyrrole in the presence of trifluoroacetic acid3,5-di-tert-butyl-2-nitrobenzaldehyde via nitration reaction