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
이름 더 보기
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
- 형식 전하
- 0
- 복잡도
- 201
실험 및 물리화학적 성질
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.
- 용해도
- 알코올: 자유롭게 용해됨(뜨거움)
- 물리적 상태
- 미세 결정성 분말
- 색상
- 하얀색
- 냄새
- 제라늄 냄새
- 수용성
- 에탄올, 에틸 에테르 및 클로로포름에 용해됩니다. 물에 불용성.
- Merck
- 14 · 14,7275
- BRN
- 1566346 · 1566346
- 안정성
- 안정적인. 강한 산화제, 강산, 강염기와 호환되지 않습니다.
- 화장품 원료 기능
- 항균 방부제향기
- 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
- NIST
- Benzoic acid, phenyl ester(93-99-2)
- EPA
- Benzoic acid, phenyl ester (93-99-2)
화학적 성질
white crystalline powder
안전 및 규제
GHS 분류
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]
유해성 정보
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
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
- hazard_code
- Xn
- safety_code
- 22-24/25
- 기존화학 물질
- KE-28312
- Hazard Classifications
- Acute Tox. 4 OralSkin Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
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
응용 분야
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
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%.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A benzoate ester obtained by the formal condensation of phenol with benzoic acid.
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