Diphenylacetic Acid (HCID 8333)

概要

Diphenylacetic acid is a monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively. It has a role as a xenobiotic metabolite. It is functionally related to an acetic acid.

名称と識別子

優先名称: Diphenylacetic Acid
IUPAC: 2,2-diphenylacetic acid
現地名: ジフェニル酢酸
英語名: 2,2-Diphenylacetic acid
分子式: C14H12O2
分子量: 212.24

名称と別名

DIPHENYLACETIC ACID2,2-diphenylacetic acid117-34-0Diphenylethanoic acidBenzeneacetic acid, alpha-phenyl-alpha-phenylbenzeneacetic acid658NCZ0NKODTXSID0059453NSC-8742NSC-120417CHEBI:41967RefChem:588882

名称をさらに表示

ジフェニル酢酸2,2-ジフェニル酢酸α,α-ジフェニル酢酸α-フェニルベンゼン酢酸ジフェニルメタン-α-カルボン酸ジフェニルメタンカルボン酸DPAA2,2-diphenylacetateBiphenylacetic acid'LGC' (2406)iphenylaceticacidiphenyl-aceticaciRARECHEM AL BO 1083DiphenyleaceticAciddiphenylethanoicacid

DTXCID9033399204-185-0Acetic acid, diphenyl-Benzeneacetic acid, .alpha.-phenyl-MFCD00004251diphenyl acetic acidDiphenyl-acetic acidMethadone Impurity 26

データベース識別子

CAS: 117-34-0、51317-25-0
PubChem CID: 8333
DTXSID: DTXSID0059453
ChEMBL: CHEMBL1232181
ChEBI: CHEBI:41967
UNII: 658NCZ0NKO
EC Number: 204-185-0
Nikkaji: J38.187J

物性

構造計算による物性

XLogP: 3.1
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: 207

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesDiamagnetic susceptibility

Vapor Pressure0.00000963 [mmHg]

Physical DescriptionSolid; [Merck Index] White powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 147 · 147-149 °C(lit.)
沸点: 195 °C · 195°C 25mm
比重(密度): 1 · 1,257 g/cm3
蒸気圧: 0.001 Pa · 0.001Pa at 25℃
屈折率: 1.6 · 1.6000 (estimate)
闪点: 195 °C/25mm · 195°C/25mm
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 0.13 g/l · 0.13g/l
外見: 結晶性粉末
酸解離定数(Pka): 3.94 · 3.94(at 25℃)
色: 白色からクリーミーホワイト
PH: 3.8 · 3.8 (H2O, 20℃)(saturated solution)
水溶解度: 水にわずかに溶ける(0.13g/L)。
Merck: 14 · 14,3316
BRN: 1910978 · 1910978
InChI: 1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
InChIKey: PYHXGXCGESYPCW-UHFFFAOYSA-N
SMILES: OC(=O)C(c1ccccc1)c2ccccc2
LogP: 3.17 at · 3.17 at 25℃
CAS データベース: 117 · 117-34-0(CAS DataBase Reference)
NISTの化学物質情報: Benzeneacetic acid, «alpha»-phenyl-(117-34-0)
EPAの化学物質情報: Benzeneacetic acid, .alpha.-phenyl- (117-34-0)

化学的性質

化学的特性white to creamy-white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (52.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 23 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzeneacetic acid, .alpha.-phenyl-

Status: Active Update: 09-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25899

Diphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses changes in motor activity and ataxia in oral lethal-dose studies of mice and rats; Causes changes in erythrocyte count in 26-week intermittent oral studies of rats; [RTECS] May cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (52.2%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: AH2515000
毒性: mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
hs_code: 29163900
risk_code: 36/38-36/37/38
化審法: (9)-1874
hazard_code: Xi
safety_code: 24/25-36/37-26
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzeneacetic acid, .alpha.-phenyl-: ACTIVE

応用分野 · 1 件

使用Kinetic resolution of racemic 1-heteroarylalkanols by asymmetric esterification using diphenylacetic acid with pivalic anhydride and a chiral acyl-transfer catalyst is described. Molecular crystal of acridine and diphenylacetic acid and its absolute asymmetric photodecarboxylating condensation generates chirality in a two-component. The activation parameters for the racemization of a series of ortho-alkyl-substituted diphenylacetic acids are determined.

調製方法

純化方法Crystallise the acid from *benzene, H2O or aqueous 50% EtOH. [Beilstein 9 H 673, 9 IV 2492.]

上流・下流製品情報

上流原料

下流製品

2,2-ジフェニル-N,N-ジメチルアセトアミド臭化フルトロピウムベンゾフェノン

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補足説明

定義ChEBI: A monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively.

ジフェニル酢酸

基本情報

概要