3-(ベンジルオキシ)安息香酸

3-(Benzyloxy)benzoic acid

HCID 309226

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 69026-14-8
標準SMILES: O=C(O)c1cccc(OCc2ccccc2)c1
InChIKey: CISXCTKEQYOZAM-UHFFFAOYSA-N
分子式: C14H12O3
平均分子量: 228.24 g/mol
単同位体質量: 228.07864424

名称と識別子

優先名称: 3-(Benzyloxy)benzoic acid
IUPAC: 3-phenylmethoxybenzoic acid
現地名: 3-(ベンジルオキシ)安息香酸
英語名: 3-Benzyloxybenzoic acid
分子式: C14H12O3
分子量: 228.24

名称と別名

3-(benzyloxy)benzoic acidDTXSID80309240RefChem:494290DTXCID20260366627-781-669026-14-83-Benzyloxybenzoic acid3-phenylmethoxybenzoic acidMFCD00527901CHEMBL46449473-(phenylmethoxy)benzoic acidBenzoic acid, 3-(phenylmethoxy)-

名称をさらに表示

3-(ベンジルオキシ)安息香酸3-ベンジルオキシ安息香酸STK163231ARONIS013104enzyloxybenzoic acidBenzoic acid,3-(phenylmethoxy)-JR-13522, 3-(Benzyloxy)benzoic acid, 97%

3-Benzyloxy-benzoic acid3-BENZYLOXYBENZOICACIDNSC211422Enamine_0048353-benzyloxy benzoic acidOprea1_819438SCHEMBL3390093-Benzyloxybenzoic acid, 97%

データベース識別子

CAS: 69026-14-8
PubChem CID: 309226
DTXSID: DTXSID80309240
ChEMBL: CHEMBL4644947
EC Number: 627-781-6

物性

構造計算による物性

XLogP: 3.3
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: 17
形式電荷: 0
複雑度: 246

物理化学的性質

融点: 133 · 133-137 °C
沸点: 408.8 · 408.8±20.0 °C(Predicted)
比重(密度): 1.222 · 1.222±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature
溶解性: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
酸解離定数(Pka): 4.05 · 4.05±0.10(Predicted)
外見: Solid
色: White
水溶解度: 水に不溶。
InChI: 1S/C14H12O3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,16)
InChIKey: CISXCTKEQYOZAM-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc(OCc2ccccc2)c1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (88.6%): 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]；H400 (88.6%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)；Aquatic Acute 1 (88.6%)

安全データ

wgk: 3
ridadr: UN 3077 9/PG 3
hs_code: 2916399090
risk_code: 36/37/38-50/53
hazard_code: Xi,N
safety_code: 26-60-61
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids