3,5-ジアセトキシ安息香酸

3,5-Diacetoxybenzoic Acid

HCID 539869

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 35354-29-1
標準SMILES: CC(=O)Oc1cc(OC(C)=O)cc(C(=O)O)c1
InChIKey: QBTDQJMLMVEUTQ-UHFFFAOYSA-N
分子式: C11H10O6
平均分子量: 238.19 g/mol
単同位体質量: 238.04773803

名称と識別子

優先名称: 3,5-Diacetoxybenzoic Acid
IUPAC: 3,5-diacetyloxybenzoic acid
現地名: 3,5-ジアセトキシ安息香酸
英語名: 3,5-Diacetoxybenzoic acid
分子式: C11H10O6
分子量: 238.19

名称と別名

3,5-Diacetoxybenzoic acid35354-29-1DTXSID50337196RefChem:486592DTXCID40288284630-012-73,5-diacetyloxybenzoic acidBenzoic acid, 3,5-bis(acetyloxy)-3,5-Bis(acetyloxy)benzoic acid3,5-Diacetoxy-benzoic acidMFCD000175913,5-Diacethoxybenzoic acid

名称をさらに表示

3,5-ジアセトキシ安息香酸3,5-ビス(アセチルオキシ)安息香酸3,5-Diacethoxybenzoicacid3,5-DiacetoxybenzoicAcid>3,5-diacetyloxybenzoic acid

3,5-Diacetoxy Benzoic AcidMaybridge1_0043303.5-diacetoxybenzoic Acid3,5-diacetyloxybezoic acida-Resorcylic acid, diacetateOprea1_191803SCHEMBL417129HMS553M20

データベース識別子

CAS: 35354-29-1
PubChem CID: 539869
DTXSID: DTXSID50337196
EC Number: 630-012-7
Nikkaji: J648.403D

物性

構造計算による物性

XLogP: 1.8
極性表面積: 89.9 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 5
重原子数: 17
形式電荷: 0
複雑度: 300

物理化学的性質

融点: 158 · 158-160°C
沸点: 408.4 · 408.4±35.0 °C(Predicted)
比重(密度): 1.344 · 1.344±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 3.68 · 3.68±0.10(Predicted)
外見: powder to crystal
色: White to Almost white
BRN: 2741728 · 2741728
CAS データベース: 35354 · 35354-29-1(CAS DataBase Reference)

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 (50%): 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 2 reports by companies from 2 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.