安息香酸フェニル

Phenyl benzoate

HCID 7169CAS 93-99-2

基本情報

標準SMILES
O=C(Oc1ccccc1)c1ccccc1
InChIKey
FCJSHPDYVMKCHI-UHFFFAOYSA-N
分子式
C13H10O2
平均分子量
198.22 g/mol
単同位体質量
198.06807956

概要

Phenyl benzoate is a benzoate ester obtained by the formal condensation of phenol with benzoic acid.

名称と識別子

優先名称
Phenyl benzoate
IUPAC
phenyl benzoate
現地名
安息香酸フェニル
英語名
Phenyl benzoate
分子式
C13H10O2
分子量
198.22

名称と別名

PHENYL BENZOATE93-99-2Benzoic acid phenyl esterDiphenylcarboxylateBenzoic acid, phenyl esterPhenol, benzoateDTXSID0048210DPCateB8A3WVZ590DTXCID8028185CHEBI:86919NSC-37086
名称をさらに表示
安息香酸フェニルフェニル=ベンゾアートフェニルベンゾエ-トフェニルベンゾエートフェニルベンゾエート, 99%phenolbenHenyl Benzoatephenol,benzoatePhenylBenzoate>Phenylbenzoate,99%Benzoic acid phenylPhenyl benzoate 99%
RefChem:6123202-293-2MFCD00003072MLS002608016Phenyl benzoate, 99%2-phenylbenzoateAKOS001445255NCGC00260426-01

データベース識別子

CAS
93-99-2
PubChem CID
7169
DTXSID
DTXSID0048210
ChEMBL
CHEMBL1885870
ChEBI
CHEBI:86919
UNII
B8A3WVZ590
EC Number
202-293-2
Nikkaji
J43.572D

物性

構造計算による物性

XLogP
3.6
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
3
重原子数
15

実験および物理化学的性質

Chemical ClassesOther Classes -> Esters, Other
CosmeticsPreservative
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance substance (Phenyl benzoate) -> IFRA amendment 43
PesticidesBiocide
LogP3.5

物理化学的性質

融点
68 · 68-70 °C (lit.)
沸点
298 · 298-299 °C (lit.)
比重(密度)
1.235 · 1.235
屈折率
1.5954 · 1.5954 (estimate)
闪点
298 · 298-299°C
貯蔵温度
30 °C · Store below +30°C.

化学的性質

化学的特性white crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (92%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 137 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzoic acid, phenyl ester

Benzoic acid, phenyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzoic acid, phenyl ester: Environment tier I assessment
Hazards SummaryAn irritant; Toxic by ingestion; [Alfa Aesar MSDS] See Phenyl salicylate. See Benzyl benzoate.
Hazard Classes and Categories · 2 件

Acute Tox. 4 (92%)

Acute toxicity - category 4

安全データ

wgk
3
tsca
TSCA listed
rtecs
DH6299500
毒性
LD50 orl-mus: 1225 mg/kg YKKZAJ 89,1179,69
hs_code
29163100
risk_code
22-38

化学と産業

用途と製造

IFRA Fragrance Standards · 6 件

Phenyl benzoate

Benzoic acid, phenyl ester

IFRA_STD_175.pdf

43

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient

Use ClassificationCosmetics -> Preservative
General Manufacturing InformationBenzoic acid, phenyl ester: ACTIVE
応用分野 · 2 件

使用Phenyl Benzoate is a key reagent in the synthesis of soluble polyimides using dianhydride/diamine derivatives.

一般的な説明Phenyl benzoate is a phenyl ester of benzoic acid. Crystal structure of phenyl benzoate has been determined from 844 microdensitometer-measured intensities. All bond lengths and angles were reported to be normal. Phenyl benzoate undergoes Fries rearrangement catalyzed by heteropoly acids to yield the acylated phenols and esters.

調製方法 · 2 件

製造方法A glass tube was charged with benzoic anhydride (1.13 g, 5.00 mmol), diphenyl carbonate (1.07 g, 5.00 mmol), and either Ti(OBu)4 (0.020 g, 0.059 mmol) or Sn(OMe)2Bu2 (0.017 g, 0.059 mmol) as catalyst. The reaction mixture was heated at 300 ℃ for 30 min. After cooling to room temperature, the crude product obtained was dissolved in dichloromethane (10 mL) and the solution was filtered. The solvent was evaporated and the product obtained after column chromatography (silica gel; CH2Cl2/cyclohexane, 4:1) was recrystallized from petroleum ether; yield 95%.

純化方法Crystallise the ester from EtOH using ca twice the volume needed for complete dissolution at 69o. [Beilstein 9 IV 303.]

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

補足説明

定義本品は、安息香酸(*)とフェノールのエステルであり、次の化学式で表される。参照表示名称:安息香酸

定義ChEBI: A benzoate ester obtained by the formal condensation of phenol with benzoic acid.

関連反応

32 件

関連ノート

読み込み中…