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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 201
実験および物理化学的性質
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.
- 溶解性
- アルコール: 溶けやすい (ホット)
- 外見
- 微結晶性粉末
- 色
- 白い
- 臭い (Odor)
- ゼラニウム臭
- 水溶解度
- エタノール、エチルエーテル、クロロホルムに可溶。水に不溶。
- Merck
- 14 · 14,7275
- BRN
- 1566346 · 1566346
- 安定性
- 安定。強酸化剤、強酸、強塩基とは相容れない。
- 化粧品成分の機能
- 防腐剤香料
- InChI
- 1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
- InChIKey
- FCJSHPDYVMKCHI-UHFFFAOYSA-N
- SMILES
- O=C(Oc1ccccc1)c2ccccc2
- LogP
- 3.59 · 3.590
- CAS データベース
- 93 · 93-99-2(CAS DataBase Reference)
- NISTの化学物質情報
- Benzoic acid, phenyl ester(93-99-2)
- EPAの化学物質情報
- Benzoic acid, phenyl ester (93-99-2)
化学的性質
化学的特性white crystalline powder
安全と法規制
GHS分類
GHS Classification
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
Chemical: Benzoic acid, phenyl ester
Benzoic acid, phenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
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
- 化審法
- (3)-1355
- hazard_code
- Xn
- safety_code
- 22-24/25
- Hazard Classifications
- Acute Tox. 4 OralSkin Irrit. 2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
IFRA Fragrance Standards
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
応用分野
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
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.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
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
関連ノート
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