기본 정보
- 표준 SMILES
O=c1c2ccccc2ccc2ccccc12- InChIKey
SNVTZAIYUGUKNI-UHFFFAOYSA-N- 분자식
- C15H10O
- 평균 분자량
- 206.24 g/mol
- 단동위원소 질량
- 206.07316494
이름 및 식별자
- 우선 이름
- 5H-Dibenzo[a,d]cyclohepten-5-one
- IUPAC
- tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
- 영어명
- 5-Dibenzosuberenone
- 분자식
- C15H10O
- 분자량
- 206.24
이름 및 동의어
Dibenzosuberenone2222-33-55-Dibenzosuberenone5H-Dibenzo[a,d]cyclohepten-5-oneDibenzo[a,d]cyclohepten-5-one2,3:6,7-Dibenzotropone2,3:6,7-Dibenzosuberen-4-on-15H-Dibenzo(a,d)cyclohepten-5-oneDibenzo(a,d)cyclohepten-5-oneNSC 86151EINECS 218-737-35H-Dibenzo(a,d)cycloheptenone
이름 더 보기
DibenzosberenoneDIBENZOSUBERENONE-5Dibenzosuberenone>Dibenzosuberenone,97%2,3,6,7-Dibenzotropone
Dibenzo[b,f]cyclohepten-1-oneXQJHQ6T1YB5H-Dibenzo[a,d]cycloheptenoneBRN 0743171Dibenzo(b,f)cyclohepten-1-oneEC 218-737-3NSC-86151DIBENZOCYCLOHEPTENONE [USP IMPURITY]
데이터베이스 식별자
- CAS
2222-33-5- PubChem CID
- 16679
- DTXSID
DTXSID4062274- ChEMBL
CHEMBL1535826- UNII
- XQJHQ6T1YB
- EC Number
- 218-737-3
- Nikkaji
- J3.734.245I、J42.185E
물성
구조 계산 물성
- XLogP
- 4.2
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 277
물리화학적 성질
- 녹는점
- 87 · 87-88 °C (lit.)
- 끓는 점
- 210 °C · 210 °C / 3mmHg
- 밀도
- 1.0701 · 1.0701 (rough estimate)
- 증기압
- 0.006 Pa · 0.006Pa at 25℃
- 굴절률
- 1.6324 · 1.6324 (estimate)
- 인화점
- 110 ℃ · >110℃
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 결정성 분말
- Specific Gravity
- 1.156 · 1.156
- 색상
- 흰색에서 연한 노란색 또는 베이지색
- 수용성
- 에 용해됨클로로포름, 에틸 아세테이트에 용해됩니다. 물에 불용성.
- BRN
- 743171 · 743171
- InChI
- 1S/C15H10O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10H
- InChIKey
- SNVTZAIYUGUKNI-UHFFFAOYSA-N
- SMILES
- O=C1c2ccccc2C=Cc3ccccc13
- LogP
- 3.508 at · 3.508 at 25℃
- NIST
- 5 H-Dibenzo[a,d]cyclohepten-5-one · 5H-Dibenzo[a,d]cyclohepten-5-one(2222-33-5)
- EPA
- 5 H-Dibenzo[a,d]cyclohepten-5-one · 5H-Dibenzo[a,d]cyclohepten-5-one (2222-33-5)
화학적 성질
5-Dibenzosuberenone is white to pale yellow or beige crystalline powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 53.1% (26 of 49) of all reports.
Warning
H400 (18.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H411 (40.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 26 of 49 reports by companies.；There are 5 notifications provided by 23 of 49 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Status: Active Update: 06-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19091；Status: Active Update: 07-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18969
5H-Dibenzoa,dcyclohepten-5-one: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Acute 1 (18.4%)；Aquatic Chronic 2 (40.8%)
규제 정보
Regulatory Information
Status: Active Update: 06-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19091；Status: Active Update: 07-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18969
5H-Dibenzoa,dcyclohepten-5-one: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- HP1147500
- ridadr
- 3077
- 독성
- mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02244,
- HS 번호
- 29143990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-36-26
- 포장분류
- III
- 위험 등급
- 9
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information5H-Dibenzo[a,d]cyclohepten-5-one: ACTIVE
응용 분야
용도5-Dibenzosuberenone Can be used in the synthesis of a series of potent antidepressants.
상·하류 제품 정보
상류 원료
하류 제품
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