4-(5-メチル-1,2,4-オキサジアゾール-3-イル)安息香酸

4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid

HCID 7127808

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 95124-68-8
標準SMILES: Cc1nc(-c2ccc(C(=O)O)cc2)no1
InChIKey: DTKAUYQBZSOHRJ-UHFFFAOYSA-N
分子式: C10H8N2O3
平均分子量: 204.18 g/mol
単同位体質量: 204.05349212

名称と識別子

優先名称: 4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid
IUPAC: 4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
現地名: 4-(5-メチル-1,2,4-オキサジアゾール-3-イル)安息香酸
英語名: 4-(5-METHYL-1,2,4-OXADIAZOL-3-YL)BENZOIC ACID
分子式: C10H8N2O3
分子量: 204.18

名称と別名

4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid95124-68-8DTXSID30427807RefChem:288329DTXCID10378641630-174-9MFCD06797475Benzoic acid, 4-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(5-Methyl-124-oxadiazol-3-yl)benzoic acid4-(5-methyl-[1,2,4]oxadiazol-3-yl)-benzoic acid3-(4-Carboxyphenyl)-5-methyl-1,2,4-oxadiazole4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoicAcid

名称をさらに表示

4-(5-メチル-1,2,4-オキサジアゾール-3-イル)安息香酸4‐(5‐メチル‐1,2,4‐オキサジアゾール‐3‐イル)安息香酸

SCHEMBL326978orb3022724TPL0306DTKAUYQBZSOHRJ-UHFFFAOYSA-NALBB-032156STR07800SBB093273AKOS009463141

データベース識別子

CAS: 95124-68-8
PubChem CID: 7127808
DTXSID: DTXSID30427807
EC Number: 630-174-9

物性

構造計算による物性

XLogP: 1.9
極性表面積: 76.2 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 239

物理化学的性質

融点: 262 °C · 262 °C
沸点: 405.1 · 405.1±47.0 °C(Predicted)
比重(密度): 1.336 · 1.336±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
酸解離定数(Pka): 3.38 · 3.38±0.10(Predicted)

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)

Aggregated GHS information provided per 6 reports by companies from 3 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.