5H-Dibenzo[a,d]cyclohepten-5-one (HCID 16679)

名称と識別子

優先名称: 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
現地名: ジベンゾスベレノン
英語名: 5-Dibenzosuberenone
分子式: C15H10O
分子量: 206.24

名称と別名

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

名称をさらに表示

ジベンゾスベレノン2,3:6,7-ジベンゾトロポン2,3:6,7-ジベンゾスベレン-4-オン-15H-ジベンゾ[a,d]シクロヘプテン-5-オンジベンゾスベロン５Ｈ－ジベンゾ（ａ，ｄ）シクロヘプテン－５－オン５Ｈジベンゾ（ａ，ｄ）シクロヘプテン５オン5-ジベンゾスベレノンジベンゾスベレノン, 97%トリシクロ[9.4.0.03,8]ペンタデカン-1(11),3(8),4,6,9,12,14-ヘプタエン-2-オントリシクロ[9.4.0.03,8]ペンタデカ-1(15),3,5,7,9,11,13-ヘプタエン-2-オン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]

データベース識別子

CAS: 2222-33-5
PubChem CID: 16679
DTXSID: DTXSID4062274
ChEMBL: CHEMBL1535826
UNII: XQJHQ6T1YB
EC Number: 218-737-3
Nikkaji: J3.734.245I、J42.185E

物性

構造計算による物性

XLogP: 4.2
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 16
形式電荷: 0
複雑度: 277

物理化学的性質

融点: 87 · 87-88 °C (lit.)
沸点: 210 °C · 210 °C / 3mmHg
比重(密度): 1.0701 · 1.0701 (rough estimate)
蒸気圧: 0.006 Pa · 0.006Pa at 25℃
屈折率: 1.6324 · 1.6324 (estimate)
闪点: 110 ℃ · >110℃
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、酢酸エチル（微量）
外見: 結晶性粉末
比重: 1.156 · 1.156
色: 白から淡い黄色またはベージュ
水溶解度: クロロホルム、酢酸エチルに可溶。水に不溶。
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℃
CAS データベース: 2222 · 2222-33-5(CAS DataBase Reference)
NISTの化学物質情報: 5 H-Dibenzo[a,d]cyclohepten-5-one · 5H-Dibenzo[a,d]cyclohepten-5-one(2222-33-5)
EPAの化学物質情報: 5 H-Dibenzo[a,d]cyclohepten-5-one · 5H-Dibenzo[a,d]cyclohepten-5-one (2222-33-5)

化学的性質

化学的特性5-Dibenzosuberenone is white to pale yellow or beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

法規制情報

Regulatory Information · 2 件

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

安全データ

wgk: 3
tsca: TSCA listed
rtecs: HP1147500
ridadr: 3077
毒性: mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02244,
hs_code: 29143990
risk_code: 36/37/38
化審法: (4)-1656
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-36-26
hazard_class: 9
packing_group: III
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information5H-Dibenzo[a,d]cyclohepten-5-one: ACTIVE

応用分野

用途有機合成原料。

使用5-Dibenzosuberenone Can be used in the synthesis of a series of potent antidepressants.

上流・下流製品情報

上流原料

N-ブロモこはく酸イミドエタノール 2,2'-アゾビス(イソブチロニトリル)N,N-ジメチルホルムアミド硫酸ナトリウム四塩化炭素 1,5-ジアザビシクロ[4.3.0]-5-ノネンベンゼン酢酸エチル塩酸ジクロロメタンジベンゾスベロン

下流製品

DBCO-NHSエステル desmethylcyproheptadine

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

ジベンゾスベレノン

基本情報