4-(Benzyloxy)-2-chlorobenzoic acid

HCID 5097985

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基本情報

CAS: 75835-35-7
標準SMILES: O=C(O)c1ccc(OCc2ccccc2)cc1Cl
InChIKey: NLSYAGPPJSQRGM-UHFFFAOYSA-N
分子式: C14H11ClO3
平均分子量: 262.69 g/mol
単同位体質量: 262.0396719

名称と識別子

優先名称: 4-(Benzyloxy)-2-chlorobenzoic acid
IUPAC: 2-chloro-4-phenylmethoxybenzoic acid
英語名: 4-(Benzyloxy)-2-chlorobenzoic acid
分子式: C14H11ClO3
分子量: 262.69

名称と別名

4-(benzyloxy)-2-chlorobenzoic acidRefChem:515208889-038-475835-35-74-Benzyloxy-2-chlorobenzoic acid2-chloro-4-phenylmethoxybenzoic acidBenzoic acid, 2-chloro-4-(phenylmethoxy)-4-benzyloxy-2-chloro-benzoic acidMFCD02676704SCHEMBL1115026DTXSID40408283NLSYAGPPJSQRGM-UHFFFAOYSA-N

名称をさらに表示

4-(benzyloxy)-2-chlorobenzoicacidAKOS012241971DB-367318CS-0193295E89649F630944A1-12929

データベース識別子

CAS: 75835-35-7
PubChem CID: 5097985
DTXSID: DTXSID40408283
EC Number: 889-038-4
Nikkaji: J1.410.840H

物性

構造計算による物性

XLogP: 3
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: 4
重原子数: 18
形式電荷: 0
複雑度: 276

物理化学的性質

融点: 137 °C · 137 °C(Solv: ethanol (64-17-5); water (7732-18-5))
沸点: 416.5 · 416.5±30.0 °C(Predicted)
比重(密度): 1.322 · 1.322±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.31 · 3.31±0.25(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 (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, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.