CAS 5748-43-6 2'-Methyl-biphenyl-4-carboxylic acid (HCID 2759815)

基本情報

CAS: 5748-43-6
標準SMILES: Cc1ccccc1-c1ccc(C(=O)O)cc1
InChIKey: NDNIPPKLIDCYGD-UHFFFAOYSA-N
分子式: C14H12O2
平均分子量: 212.24 g/mol
単同位体質量: 212.08372962

名称と識別子

優先名称: 2'-Methyl-biphenyl-4-carboxylic acid
IUPAC: 4-(2-methylphenyl)benzoic acid
現地名: 2'-メチルビフェニル-4-カルボン酸
英語名: 2'-Methylbiphenyl-4-carboxylic acid
分子式: C14H12O2
分子量: 212.24

名称と別名

2'-Methyl-biphenyl-4-carboxylic acidRefChem:439711672-100-85748-43-64-(2-methylphenyl)benzoic Acid2'-methylbiphenyl-4-carboxylic acid2'-methyl-[1,1'-biphenyl]-4-carboxylic acidMFCD034245914-(o-tolyl)benzoic acid2'-methyl [1,1'-biphenyl]-4-carboxylic acidCHEMBL1058762'-methyl[1,1'-biphenyl]-4-carboxylic acid

名称をさらに表示

2'-メチルビフェニル-4-カルボン酸4-(2-メチルフェニル)安息香酸2'-メチル-[1,1'-ビフェニル]-4-カルボン酸2-メチル-[1,1'-ビフェニル]-4-カルボン酸2-メチルビフェニル-4-カルボン酸CHEMBRDG-BB 4400413

2'-methyl-4-biphenylcarboxylic acid2'-Methyl-[1,1'-biphenyl]-4-carboxylicacid4-(2-Tolyl)benzoic acid4-(o-tolyl)-benzoic acid4-(2-methylphenyl)benzoateAKOS BAR-0005SCHEMBL2772423RARECHEM AL BE 1242

データベース識別子

CAS: 5748-43-6
PubChem CID: 2759815
DTXSID: DTXSID40374919
ChEMBL: CHEMBL105876
EC Number: 672-100-8
Nikkaji: J883.026F

物性

構造計算による物性

XLogP: 3.4
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: 16
形式電荷: 0
複雑度: 241

物理化学的性質

融点: 173 · 173-175 °C
沸点: 364.2 · 364.2±21.0 °C(Predicted)
比重(密度): 1.3 g/cm3 · 1.30 g/cm3
貯蔵温度: Store at Room Tem.
酸解離定数(Pka): 4.2 · 4.20±0.10(Predicted)
InChI: InChI=1S/C14H12O2/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey: NDNIPPKLIDCYGD-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2C)=CC=C(C(O)=O)C=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (33.3%): 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.