CAS 7498-54-6 m-tert-Butylbenzoic acid (HCID 139037)

基本情報

CAS: 7498-54-6
標準SMILES: CC(C)(C)c1cccc(C(=O)O)c1
InChIKey: PWEJHEZAHNQSHP-UHFFFAOYSA-N
分子式: C11H14O2
平均分子量: 178.23 g/mol
単同位体質量: 178.09937969

名称と識別子

優先名称: m-tert-Butylbenzoic acid
IUPAC: 3-tert-butylbenzoic acid
現地名: 3-tert-ブチル安息香酸
英語名: 3-(tert-Butyl)benzoic acid
分子式: C11H14O2
分子量: 178.23

名称と別名

3-tert-Butylbenzoic acid7498-54-6m-tert-butylbenzoic acidBenzoic acid, 3-(1,1-dimethylethyl)-BF4ZW1Y08WUNII-BF4ZW1Y08WNSC-407552DTXSID30225941BENZOIC ACID, M-TERT-BUTYL-NSC 407552RefChem:154890DTXCID60148432

名称をさらに表示

3-tert-ブチル安息香酸3tブチル安息香酸Benzoic acid,3-(1,1-dimethylethyl)-

3-(tert-Butyl)benzoic acid3-tert-Butyl-benzoic acidMFCD014638613-t-butylbenzoic acidNSC4075523-(1,1-Dimethylethyl)benzoic acidAKOS006344195AE-562/12222709

データベース識別子

CAS: 7498-54-6
PubChem CID: 139037
DTXSID: DTXSID30225941
ChEMBL: CHEMBL306207
UNII: BF4ZW1Y08W
EC Number: 630-090-2
Nikkaji: J136.413H

物性

構造計算による物性

XLogP: 3.7
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 191

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

融点: 127 · 127-127.6℃
沸点: 304.71 °C · 304.71°C (estimate)
比重(密度): 1.0435 · 1.0435 (estimate)
屈折率: 1.5201 · 1.5201 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.2 · 4.20(at 25℃)
外見: powder
色: Yellow

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.