ジフェニル酢酸
Diphenylacetic Acid
基本情報
- CAS
117-34-0- 標準SMILES
O=C(O)C(c1ccccc1)c1ccccc1- InChIKey
PYHXGXCGESYPCW-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
Diphenylacetic acid is a monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively.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 acidalpha-phenylbenzeneacetic acidBenzeneacetic acid, alpha-phenyl-658NCZ0NKODTXSID0059453NSC-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-MFCD000042511,1-Diphenylacetic acidMethadone Impurity 26.alpha.,.alpha.-Diphenylacetic acid
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 Ų
- 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
LogP3.09
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)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
Chemical: Benzeneacetic acid, .alpha.-phenyl-
REACH registered substance: Diphenylacetic acid (EC: 204-185-0)
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
化学と産業
用途と製造
General Manufacturing InformationBenzeneacetic acid, .alpha.-phenyl-: ACTIVE
応用分野
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.]
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