CAS 28691-47-6 1,2-Benzoxazole-3-carboxylic acid (HCID 2735445)

基本情報

CAS: 28691-47-6
標準SMILES: O=C(O)c1noc2ccccc12
InChIKey: VPYXATIIMHQAPR-UHFFFAOYSA-N
分子式: C8H5NO3
平均分子量: 163.13 g/mol
単同位体質量: 163.02694302

名称と識別子

優先名称: 1,2-Benzoxazole-3-carboxylic acid
IUPAC: 1,2-benzoxazole-3-carboxylic acid
現地名: ベンゾ[D]イソオキサゾール-3-カルボン酸
英語名: 1,2-Benzisoxazole-3-carboxylic acid
分子式: C8H5NO3
分子量: 163.13

名称と別名

1,2-benzisoxazole-3-carboxylic acid1,2-benzoxazole-3-carboxylic acidRefChem:411309820-845-6Benzo[d]isoxazole-3-carboxylic Acid28691-47-6MFCD066597863-benzisoxazolecarboxylic acidSCHEMBL496601benzo(d)isoxazole-3-carboxylic acidAKOS006228690EN300-147407

名称をさらに表示

ベンゾ[D]イソオキサゾール-3-カルボン酸Zonisamide Impurity 8Benzisoxazole-3-carboxylic acid1,2-Benzo[d]oxazol-3-carboxylic acid1,2-Benzisoxazole-3-carboxylicacid(8CI,9CI)1,2-benzoxazole-3-carboxylic acid1,2-BenzoOxazole-3-carboxylic acid

benzisoxazole-3-carboxylicFT-07017783-carboxy-l,2-benzisoxazoleA8473753-carboxy-1,2-benzisoxazoleDTXSID70370727VPYXATIIMHQAPR-UHFFFAOYSA-NBenzo[d]isoxazole-3-carboxylicAcid

データベース識別子

CAS: 28691-47-6
PubChem CID: 2735445
DTXSID: DTXSID70370727
EC Number: 820-845-6
Nikkaji: J598.432G

物性

構造計算による物性

XLogP: 1.6
極性表面積: 63.3 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 195

物理化学的性質

融点: 145 · 145-146 °C
沸点: 379.8 · 379.8±15.0 °C(Predicted)
比重(密度): 1.455 · 1.455±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 2.32 · 2.32±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.