5-tert-ブチルイソフタル酸

5-tert-Butylisophthalic acid

HCID 75379

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2359-09-3
標準SMILES: CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: BJLUCDZIWWSFIB-UHFFFAOYSA-N
分子式: C12H14O4
平均分子量: 222.24 g/mol
単同位体質量: 222.08920892

名称と識別子

優先名称: 5-tert-Butylisophthalic acid
IUPAC: 5-tert-butylbenzene-1,3-dicarboxylic acid
現地名: 5-tert-ブチルイソフタル酸
英語名: 5-tert-Butylisophthalic acid
分子式: C12H14O4
分子量: 222.24

名称と別名

5-tert-Butylisophthalic acid2359-09-31,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-Isophthalic acid, 5-tert-butyl-EINECS 219-100-2DTXSID0062345RefChem:537887DTXCID2036902219-100-25-(tert-Butyl)isophthalic acid5-tert-butylbenzene-1,3-dicarboxylic acidMFCD00067047

名称をさらに表示

5-tert-ブチルイソフタル酸5-(tert-ブチル)-1,3-ベンゼンジカルボン酸5-tert-ブチル-1,3-ベンゼンジカルボン酸5-(1,1-ジメチルエチル)-1,3-ベンゼンジカルボン酸5-(tert-ブチル)イソフタル酸5-tert-ブチル-m-フタル酸5-T-ブチルイソフタル酸5-T-BUTYLISOPHTHALIC ACID5-tert-Butyl-m-phthalic acid5-tert-Butylisophthalic acid 98%5-T-BUTYL-1,3-BENZENE-DICARBOXYLIC ACID5-tert-butylbenzene-1,3-dicarboxylicaci5-tert-butyl-1,3-benzenedicarboxylicacid

5-tert-butyl-isophthalic acidSCHEMBL1668785-(tert-Butyl)isophthalicacid5-tert-Butylisophthalic acid, 98%AC-12325Z1044928765-tert Butyl isophthalic acid5-tert-Butyl-1,3-benzenedicarboxylic acid

データベース識別子

CAS: 2359-09-3
PubChem CID: 75379
DTXSID: DTXSID0062345
EC Number: 219-100-2
Nikkaji: J208.167I

物性

構造計算による物性

XLogP: 2.6
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 268

物理化学的性質

融点: 300 °C · >300 °C(lit.)
沸点: 400 · 400.0±42.0 °C(Predicted)
比重(密度): 1.226 · 1.226±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 3.63 · 3.63±0.10(Predicted)
色: White to Almost white
InChI: InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKey: BJLUCDZIWWSFIB-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(C(C)(C)C)=CC(C(O)=O)=C1
CAS データベース: 2359 · 2359-09-3(CAS DataBase Reference)
EPAの化学物質情報: 5 · 5-tert-Butylisophthalic acid (2359-09-3)

化学的性質

化学的特性WHITE TO VERY SLIGHTLY YELLOW FINE CRYST. 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 (97.6%): 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 42 reports by companies from 4 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29173990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-: ACTIVE

応用分野

用途有機合成原料。

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