3-Cyano-4-methoxybenzoic acid

HCID 21990972CAS 117738-82-6

基本情報

標準SMILES: COc1ccc(C(=O)O)cc1C#N
InChIKey: OTZHDJMZVQTSBJ-UHFFFAOYSA-N
分子式: C9H7NO3
平均分子量: 177.16 g/mol
単同位体質量: 177.04259309

名称と識別子

優先名称: 3-Cyano-4-methoxybenzoic acid
IUPAC: 3-cyano-4-methoxybenzoic acid
英語名: 3-CYANO-4-METHOXYBENZOIC ACID
分子式: C9H7NO3
分子量: 177.16

名称と別名

3-CYANO-4-METHOXYBENZOIC ACID117738-82-6DTXSID60621275RefChem:500603DTXCID90572029112-718-2Benzoic acid, 3-cyano-4-methoxy-MFCD092718263-cyano-4-methoxybenzoicacid3-cyano-4-methoxy-benzoic acidSCHEMBL1419879OTZHDJMZVQTSBJ-UHFFFAOYSA-N

名称をさらに表示

3-cyano-4-methoxybenzoic acid - [C81537]

XH1252AKOS006331623BENZOIC ACID,3-CYANO-4-METHOXY-BS-19487FC150759SY322842DB-262267CS-0132506

データベース識別子

CAS: 117738-82-6
PubChem CID: 21990972
DTXSID: DTXSID60621275
EC Number: 112-718-2

物性

構造計算による物性

XLogP: 1.4
極性表面積: 70.3 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: 2
重原子数: 13
形式電荷: 0
複雑度: 242

物理化学的性質

沸点: 362.6 · 362.6±27.0 °C(Predicted)
比重(密度): 1.32 · 1.32
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 3.91 · 3.91±0.10(Predicted)
色: White to off-white

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]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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%)

安全データ

hs_code: 2926907090

化学と産業

応用分野

使用3-Cyano-4-methoxybenzoic Acid is an intermediate used to prepare benzo[d]azepine derivatives as antagonists and/or inverse agonists of the histamine H3 receptor for the treatment of neurological disorders.