Phenylbenzoat

Phenyl benzoate

HCID 7169CAS 93-99-2
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Grundinformationen

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

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

Physikochemische Eigenschaften

Schmelzpunkt
68 · 68-70 °C (lit.)
Siedepunkt
298 · 298-299 °C (lit.)
Dichte
1.235 · 1.235
Brechungsindex
1.5954 · 1.5954 (estimate)
Flammpunkt
298 · 298-299°C
storage temp.
30 °C · Store below +30°C.

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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 · 2 Einträge

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 Einträge

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 · 6 Einträge

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 · 1 Eintrag

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

Anbieter50 Anbieter

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]

Ergänzende Hinweise

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

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