(4-ブトキシフェニル)酢酸

Acetic acid, (p-butoxyphenyl)-

HCID 78304CAS 4547-57-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCOc1ccc(CC(=O)O)cc1
InChIKey: KLJMYYFCWBVKEE-UHFFFAOYSA-N
分子式: C12H16O3
平均分子量: 208.25 g/mol
単同位体質量: 208.10994437

名称と識別子

優先名称: Acetic acid, (p-butoxyphenyl)-
IUPAC: 2-(4-butoxyphenyl)acetic acid
現地名: (4-ブトキシフェニル)酢酸
英語名: 4-n-Butoxyphenylacetic acid
分子式: C12H16O3
分子量: 208.25

名称と別名

4547-57-34-Butoxyphenylacetic acid4-n-Butoxyphenylacetic acidBenzeneacetic acid, 4-butoxy-Acetic acid, (p-butoxyphenyl)-p-Butoxyphenylacetic acid4-Butoxybenzeneacetic acid(p-Butoxyphenyl)acetic acidEINECS 224-904-1BRN 11055345P55RDR58CDTXSID00196518

名称をさらに表示

4-ブトキシフェニル酢酸(4-ブトキシフェニル)酢酸2-(4-ブトキシフェニル)酢酸RARECHEM AL BO 0483TIMTEC-BB SBB007692Bufexamac impurity ABufexamac EP Impurity AButoxyphenyl acetic acidBufexamac impurity A CRS4-butoxybenzeneaceticacid

4-N-BUTOXYBENZENEACETIC ACIDBENZENEACETIC ACID, P-BUTOXY-ACETIC ACID, (4-BUTOXYPHENYL)-RefChem:552009DTXCID40119009Benzeneacetic acid, 4-butoxy-(9CI)224-904-12-(4-butoxyphenyl)acetic acid

データベース識別子

CAS: 4547-57-3
PubChem CID: 78304
DTXSID: DTXSID00196518
UNII: 5P55RDR58C
EC Number: 224-904-1
Nikkaji: J27.556E

物性

構造計算による物性

XLogP: 2.8
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: 6
重原子数: 15
形式電荷: 0
複雑度: 183

物理化学的性質

融点: 82 · 82-88 °C
沸点: 86 · 86-87 °C(Press: 1 Torr)
比重(密度): 1.093 · 1.093±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.45 · 4.45±0.10(Predicted)
色: White to Light yellow
BRN: 1105534 · 1105534
InChI: 1S/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKey: KLJMYYFCWBVKEE-UHFFFAOYSA-N
SMILES: CCCCOc1ccc(CC(O)=O)cc1
CAS データベース: 4547 · 4547-57-3(CAS DataBase Reference)

化学的性質

化学的特性White to off-white powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): 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 46 reports by companies from 6 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.