4-Cyclopropoxybenzoic acid

HCID 21452864CAS 62577-90-6

基本情報

標準SMILES: O=C(O)c1ccc(OC2CC2)cc1
InChIKey: VUANULXCHKBPDD-UHFFFAOYSA-N
分子式: C10H10O3
平均分子量: 178.18 g/mol
単同位体質量: 178.06299418

名称と識別子

優先名称: 4-Cyclopropoxybenzoic acid
IUPAC: 4-cyclopropyloxybenzoic acid
英語名: 4-Cyclopropoxy-benzoic acid
分子式: C10H10O3
分子量: 178.18

名称と別名

4-CYCLOPROPOXYBENZOIC ACIDRefChem:522373826-272-862577-90-64-cyclopropyloxybenzoic acid4-Cyclopropoxy-benzoic acidMFCD170004694-(Cyclopropoxy)benzoic acidBenzoic acid, 4-(cyclopropyloxy)-4-(Cyclopropyloxy)benzoic acid4 -cyclopropyloxybenzoic acidSCHEMBL1977190

名称をさらに表示

4-cyclopropoxybenzenemacetic acid

4-CYCLOPROPOXYBENZOICACIDDTXSID00614126VUANULXCHKBPDD-UHFFFAOYSA-NMCA57790ZB1110AKOS023798242MB29027AS-83145

データベース識別子

CAS: 62577-90-6
PubChem CID: 21452864
DTXSID: DTXSID00614126
EC Number: 826-272-8

物性

構造計算による物性

XLogP: 2.5
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 190

物理化学的性質

融点: 161 · 161-162 °C
沸点: 325.5 · 325.5±15.0 °C(Predicted)
比重(密度): 1.317 · 1.317±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.47 · 4.47±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2918999090

化学と産業

応用分野

使用4-Cyclopropyloxybenzoic Acid is used in the preparation of imidazobenzazepine derivatives as DGAT-1 inhibitors which is useful in the treatment of diabetes and obesity.