기본 정보
- 표준 SMILES
O=C(OC(=O)c1ccccc1)c1ccccc1- InChIKey
CHIHQLCVLOXUJW-UHFFFAOYSA-N- 분자식
- C14H10O3
- 평균 분자량
- 226.23 g/mol
- 단동위원소 질량
- 226.06299418
개요
Benzoic anhydride is an acyclic carboxylic anhydride. It is functionally related to a benzoic acid.
이름 및 식별자
- 우선 이름
- Benzoic anhydride
- IUPAC
- benzoyl benzoate
- 현지명
- 벤조 무수물
- 영어명
- Benzoic anhydride
- 분자식
- C14H10O3
- 분자량
- 226.23
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
93-97-0- PubChem CID
- 7167
- DTXSID
DTXSID1029122- ChEMBL
CHEMBL3185530- ChEBI
CHEBI:38815- UNII
- 9K7X34FOV2
- EC Number
- 202-291-1
- Nikkaji
- J4.689B
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 245
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 38 · 38-42 °C(lit.)
- 끓는 점
- 360 °C · 360 °C
- 밀도
- 1.199 g/mL · 1.199 g/mL at 25 °C(lit.)
- 굴절률
- 15 · nD15 1.57665
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 용해도
- 0.01 g/l · 0.01g/l(실험적)
- 물리적 상태
- 결정 또는 결정성 분말
- 색상
- 흰색에서 거의 흰색
- 수용성
- 0.01 g/L · 0.01g/L
- Merck
- 14 · 14,1092
- BRN
- 516726 · 516726
- Henry's Law Constant
- 7 · 7.0×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- 1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
- InChIKey
- CHIHQLCVLOXUJW-UHFFFAOYSA-N
- SMILES
- O=C(OC(=O)c1ccccc1)c2ccccc2
- NIST
- Benzoic acid, anhydride(93-97-0)
- EPA
- Benzoic anhydride (93-97-0)
화학적 성질
white to almost white crystals or crystalline
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 42.7% (41 of 96) of reports.
Danger
H315 (57.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 96 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, anhydride
Status: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24998
Benzoic acid, anhydride: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29163900
- risk_code
- 37/38-41-36/37/38
- hazard_code
- Xi
- safety_code
- 26-39-37/39
- 기존화학 물질
- KE-02714
- F 고인화성물질
- 10-21
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT RE 1 Inhalation
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
응용 분야
용도Benzoic Anhydride is the more active analogue of benzoic acid formed via dehydration. Benzoic Anhydride is used in the synthesis of a wide range of organic compounds including some dyes. Benzoic Anhyd ride is also used as an arylation agent in the Heck reaction.
일반 설명Benzoic anhydride undergoes Friedel-Crafts acylation reaction with benzene over various ion-exchanged heteropoly acids to yield benzophenone.
제조 방법
To a flask containing 14.0 gm (0.1 mole) of benzoyl chloride and equipped with a stirrer is added 40 ml of dry dioxane and it is cooled to 5°C.Then 10 ml (0.1 mole) of dry pyridine is rapidly added at 5-10°C followed by 1.0 ml (0.056 mole) of water. After stirring for 10-15 min at 0-5°C, the reaction mixture is then poured into a mixture of 75 ml of cone, hydrochloric acid, 75 gm of cracked ice, and 350 ml of water. The product is filtered, washed first for 1 min with a cold 5% solution of sodium bicarbonate and then with water. The product is dried to afford 11.0 gm (97%), m.p. 43°C (recrystallized from a mixture of ether-petroleum ether).
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