Phenylbenzoat
Phenyl benzoate
Grundinformationen
- CAS
93-99-2- Standard-SMILES
O=C(Oc1ccccc1)c1ccccc1- InChIKey
FCJSHPDYVMKCHI-UHFFFAOYSA-N- Summenformel
- C13H10O2
- Durchschnittliche Molmasse
- 198,22 g/mol
- Monoisotopische Masse
- 198,06807956
Überblick
Phenyl benzoate is a benzoate ester obtained by the formal condensation of phenol with benzoic acid.
Namen und Bezeichner
- Bevorzugter Name
- Phenyl benzoate
- IUPAC
- phenyl benzoate
- Lokaler Name
- Phenylbenzoat
- Englischer Name
- Phenyl benzoate
- Summenformel
- C13H10O2
- Molmasse
- 198.22
Namen und Synonyme
PHENYL BENZOATE93-99-2Benzoic acid phenyl esterDiphenylcarboxylateBenzoic acid, phenyl esterPhenol, benzoateDTXSID0048210DPCateB8A3WVZ590DTXCID8028185CHEBI:86919NSC-37086
Weitere Namen anzeigen
phenolbenHenyl Benzoatephenol,benzoatePhenylBenzoate>Phenylbenzoate,99%Benzoic acid phenylPhenyl benzoate 99%
RefChem:6123202-293-2MFCD00003072MLS002608016Phenyl benzoate, 99%2-phenylbenzoateAKOS001445255NCGC00260426-01
Datenbank-Bezeichner
- CAS
93-99-2- PubChem CID
- 7169
- DTXSID
DTXSID0048210- ChEMBL
CHEMBL1885870- ChEBI
CHEBI:86919- UNII
- B8A3WVZ590
- EC Number
- 202-293-2
- Nikkaji
- J43.572D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,6
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 201
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Esters, Other
CosmeticsPreservative
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance substance (Phenyl benzoate) -> IFRA amendment 43
PesticidesBiocide
LogP3.5
Physical DescriptionSolid with an odor of geraniums; [Merck Index] Crystalline powder; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 68 · 68-70 °C (lit.)
- Siedepunkt
- 298 · 298-299 °C (lit.)
- Dichte
- 1.235 · 1.235
- Brechungsindex
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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]
Gefahrenhinweise
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
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
Acute Tox. 4 (92%)
Acute toxicity - category 4
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163100
- RTECS-Nr.
- DH6299500
- risk_code
- 22-38
- Toxizität
- LD50 orl-mus: 1225 mg/kg YKKZAJ 89,1179,69
Chemie und Industrie
Verwendung und Herstellung
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
Use ClassificationCosmetics -> Preservative
General Manufacturing InformationBenzoic acid, phenyl ester: ACTIVE
Anwendungen
VerwendenPhenyl Benzoate is a key reagent in the synthesis of soluble polyimides using dianhydride/diamine derivatives.
Darstellung
synthetischeA 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%.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
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