CAS 115595-27-2 4-(3-Butenyloxy)benzoic acid (HCID 544452)

基本情報

CAS: 115595-27-2
標準SMILES: C=CCCOc1ccc(C(=O)O)cc1
InChIKey: QXZIOUAINSTHGI-UHFFFAOYSA-N
分子式: C11H12O3
平均分子量: 192.21 g/mol
単同位体質量: 192.07864424

名称と識別子

優先名称: 4-(3-Butenyloxy)benzoic acid
IUPAC: 4-but-3-enoxybenzoic acid
現地名: 4-(3-ブテニルオキシ)安息香酸
英語名: 4-(3-Butenyloxy)benzoic acid
分子式: C11H12O3
分子量: 192.21

名称と別名

4-(3-Butenyloxy)benzoic acid115595-27-2DTXSID30337750RefChem:513115DTXCID10288837678-004-24-(But-3-en-1-yloxy)benzoic acid4-but-3-enoxybenzoic acidBenzoic acid, 4-(3-buten-1-yloxy)-MFCD00191325Benzoic acid, 4-(3-butenyloxy)-QXZIOUAINSTHGI-UHFFFAOYSA-

名称をさらに表示

4-(3-ブテニルオキシ)安息香酸4-(ブタ-3-エン-1-イルオキシ)安息香酸4-(But-3-en-1-yloxy)Butenyloxybenzoicacid4-(3-Buten-1-yloxy)benzoic acid4-(3-Butenyloxy)benzoic Acid >4-(n-but-3'-enyloxy)benzoic acid4-(3-BUTENYLOXY)BENZOIC ACID 98+%

4-(3-Butenyloxy)benzoic acid #4-(But-3-en-1-yloxy)benzoicacidAS-61774T70106p-(3-Butenyloxy)benzoic acid4-But-3-enyloxy-benzoic acidSCHEMBL33136114-(3-butenyloxy) benzoic acid

データベース識別子

CAS: 115595-27-2
PubChem CID: 544452
DTXSID: DTXSID30337750
EC Number: 678-004-2
Nikkaji: J534.018G

物性

構造計算による物性

XLogP: 3.1
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: 5
重原子数: 14
形式電荷: 0
複雑度: 193

物理化学的性質

融点: 116 °C · 116 °C
沸点: 327.026 · 327.026±25.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.127 · 1.127±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
貯蔵温度: 2 · 2-8°C
溶解性: almost transparency in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.467 · 4.467±0.10(predicted)
色: White to Almost 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.