페닐 벤조산염

Phenyl benzoate

HCID 7169CAS 93-99-2

기본 정보

표준 SMILES
O=C(Oc1ccccc1)c1ccccc1
InChIKey
FCJSHPDYVMKCHI-UHFFFAOYSA-N
분자식
C13H10O2
평균 분자량
198.22 g/mol
단동위원소 질량
198.06807956

개요

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

이름 및 식별자

우선 이름
Phenyl benzoate
IUPAC
phenyl benzoate
현지명
페닐 벤조산염
영어명
Phenyl benzoate
분자식
C13H10O2
분자량
198.22

이름 및 동의어

PHENYL BENZOATE93-99-2Benzoic acid phenyl esterDiphenylcarboxylateBenzoic acid, phenyl esterPhenol, benzoateDTXSID0048210DPCateB8A3WVZ590DTXCID8028185CHEBI:86919NSC-37086
이름 더 보기
페닐벤조산염페닐벤조산염페닐벤조에이트phenolbenHenyl Benzoatephenol,benzoatePhenylBenzoate>Phenylbenzoate,99%Benzoic acid phenylPhenyl benzoate 99%
RefChem:6123202-293-2MFCD00003072MLS002608016Phenyl benzoate, 99%2-phenylbenzoateAKOS001445255NCGC00260426-01

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
3.6
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
3
무거운 원자 수
15

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점
68 · 68-70 °C (lit.)
끓는 점
298 · 298-299 °C (lit.)
밀도
1.235 · 1.235
굴절률
1.5954 · 1.5954 (estimate)
인화점
298 · 298-299°C
저장 조건
30 °C · Store below +30°C.

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 6건

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]

유해성 정보

Regulatory Information · 2건

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 · 2건

Acute Tox. 4 (92%)

Acute toxicity - category 4

안전 데이터

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

화학 및 산업

용도 및 제조

IFRA Fragrance Standards · 6건

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
응용 분야 · 2건

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

일반 설명Phenyl 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.

제조 방법 · 1건

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%.

공급사50 곳

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湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

추가 설명

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

관련 반응

32건

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