2-ベンジル安息香酸

o-Benzylbenzoic acid

HCID 11924CAS 612-35-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccccc1Cc1ccccc1
InChIKey: FESDHLLVLYZNFY-UHFFFAOYSA-N
分子式: C14H12O2
平均分子量: 212.24 g/mol
単同位体質量: 212.08372962

概要

O-benzylbenzoic acid has been reported in Populus tomentosa and Populus tremuloides with data available.

名称と識別子

優先名称: o-Benzylbenzoic acid
IUPAC: 2-benzylbenzoic acid
現地名: 2-ベンジル安息香酸
英語名: 2-Benzylbenzoic acid
分子式: C14H12O2
分子量: 212.24

名称と別名

2-Benzylbenzoic acid612-35-1o-Benzylbenzoic acidalpha-Phenyl-o-toluic acid2-(PHENYLMETHYL)BENZOIC ACIDEINECS 210-305-2XGQ9B53P0K.ALPHA.-PHENYL-O-TOLUIC ACIDNSC-74872BENZYLBENZOIC ACID, O-Benzoic acid, 2-(phenylmethyl)-DTXSID20210104

名称をさらに表示

2-ベンジル安息香酸ジフェニルメタン-2-カルボン酸o-ベンジル安息香酸α-Phenyl-o-toluic acid-Phenyl-o<o-Benzylbenzoicacidα-Phenyl-o-toluicacidα-Phenyl-2-toluicacidA-PHENYL-O-TOLUIC ACIDo-Toluicacid,α-phenyl-±-Phenyl-o-toluic acid2-Benzylbenzoic acid 98%

NSC 74872.ALPHA.-PHENYL-2-TOLUIC ACIDO-DIPHENYLMETHANECARBOXYLIC ACIDO-TOLUIC ACID, .ALPHA.-PHENYL-RefChem:855203DTXCID80132595ALPHA-PHENYL-2-TOLUIC ACIDO-TOLUIC ACID, ALPHA-PHENYL-

データベース識別子

CAS: 612-35-1
PubChem CID: 11924
DTXSID: DTXSID20210104
ChEMBL: CHEMBL1879588
UNII: XGQ9B53P0K
EC Number: 210-305-2
Nikkaji: J95.771B

物性

構造計算による物性

XLogP: 2.3
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: 3
重原子数: 16
形式電荷: 0
複雑度: 231

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 112 · 112-115 °C(lit.)
沸点: 312.08 °C · 312.08°C (rough estimate)
比重(密度): 1.1035 · 1.1035 (rough estimate)
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 100 mg/mL · DMSO : ≥ 100 mg/mL (471.14 mM)
外見: Solid
酸解離定数(Pka): 4.13 · 4.13±0.36(Predicted)
色: White to off-white
InChI: 1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChIKey: FESDHLLVLYZNFY-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1Cc2ccccc2

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (75%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.