4-フェノキシ酪酸

4-Phenoxybutyric acid

HCID 22741CAS 38669-42-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CCCOc1ccccc1
InChIKey: YKYVPFIBWVQZCE-UHFFFAOYSA-N
分子式: C10H12O3
平均分子量: 180.2 g/mol
単同位体質量: 180.07864424

名称と識別子

優先名称: 4-Phenoxybutyric acid
IUPAC: 4-phenoxybutanoic acid
現地名: 4-フェノキシ酪酸
英語名: 4-Phenoxybutanoic acid
分子式: C10H12O3
分子量: 180.2

名称と別名

4-PHENOXYBUTYRIC ACIDRefChem:526287228-603-64-Phenoxybutanoic acid6303-58-8Butanoic acid, 4-phenoxy-Butyric acid, 4-phenoxy-MFCD000426564-Phenoxy-butyric acid.gamma.-Phenoxybutyric acidCHEMBL19072338669-42-0

名称をさらに表示

4-フェノキシ酪酸4-フェノキシブタン酸4-フェノキシ酪酸, 99%AURORA 42564-PhenoxybutyrAKOS BBS-000077094-phenoxy-butyricaci4-Phenoxybutric acidOTAVA-BB BB0109160009Phenoxybutyricacid,97%4-PhenoxybutyricAcid>

NSC-43294NSC-64178gamma-Phenoxybutyric acid4-phenoxy-butanoic acid4-(phenoxy)butanoic acidEINECS 228-603-6NSC 43294NSC 64178

データベース識別子

CAS: 38669-42-0、6303-58-8
PubChem CID: 22741
DTXSID: DTXSID40959508
ChEMBL: CHEMBL190723
UNII: H3M2MNV85P
EC Number: 228-603-6
Nikkaji: J81.184J

物性

構造計算による物性

XLogP: 2.1
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: 13
形式電荷: 0
複雑度: 150

物理化学的性質

融点: 63 · 63-65 °C
沸点: 170 °C · 170 °C / 7mmHg
比重(密度): 1.143 · 1.143±0.06 g/cm3(Predicted)
溶解性: 0.1 g/mL、透明 · エタノール: 0.1 g/mL、透明
酸解離定数(Pka): 4.56 · 4.56±0.10(Predicted)
外見: powder to crystaline
色: White to Yellow to Orange
BRN: 1640610 · 1640610
InChI: 1S/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey: YKYVPFIBWVQZCE-UHFFFAOYSA-N
SMILES: OC(=O)CCCOc1ccccc1
CAS データベース: 6303 · 6303-58-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (3 of 9) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 9 reports by companies from 4 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 CategoriesSkin Irrit. 2 (66.7%)

安全データ

wgk: 3
rtecs: ET5956300
hs_code: 2918.29.7500
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

調製方法 · 1 件

純化方法It has been purified by recrystallisation from pet ether, *C6H6, Et2O/pet ether, EtOH and from H2O. It can be steam distilled or distilled in a good vacuum. [UV: Ramart-Lucas & Hoch Bull Soc Chim Fr [4] 51 824 1932, Dann & Arndt Justus Liebigs Ann Chem 587 38 1954.] The acid chloride has b 154-156o/20mm [Hamford & Adams J Am Chem Soc 57 921 1935], and the amide crystallises from *C6H6 as needles with m 113o. [Beilstein 6 IV 645.]