CAS 79560-19-3 4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone (HCID 3746251)

基本情報

CAS: 79560-19-3
標準SMILES: O=C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: JGMBHJNMQVKDMW-UHFFFAOYSA-N
分子式: C16H12Cl2O
平均分子量: 291.2 g/mol
単同位体質量: 290.0265204

名称と識別子

優先名称: 4-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone
IUPAC: 4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
現地名: 3,4-ジヒドロ-4-(3,4-ジクロロフェニル)ナフタレン-1(2H)-オン
英語名: 4-(3,4-Dichlorophenyl)-1-tetralone
分子式: C16H12Cl2O
分子量: 291.17

名称と別名

79560-19-34-(3,4-dichlorophenyl)-3,4-dihydro-1(2H)-naphthalenone4-(3,4-dichlorophenyl)tetralin-1-oneDTXSID7012087054-(3,4-Dichlorophenyl)-3,4-dihydro-1(2H)-naphthalene-1-oneRefChem:512838DTXCID301444589406-300-1616-703-64-(3,4-Dichlorophenyl)-1-tetralone4-(3,4-Dichlorophenyl)-3,4-dihydronaphthalen-1(2H)-oneSertraline Tetralone

名称をさらに表示

4-(3,4-ジクロロフェニル)-1-テトラロン4-(3,4-ジクロロフェニル)-1,2,3,4-テトラヒドロナフタレン-1-オン3,4-ジヒドロ-4-(3,4-ジクロロフェニル)ナフタレン-1(2H)-オン4-(3,4-ジクロロフェニル)テトラリン-1-オン4-(3,4-ジクロロフェニル)-3,4-ジヒドロ-1(2H)-ナフタレノンRAC 4-(3,4-ジクロロフェニル)-3,4-ジヒドロ-1(2H)-ナフタレノン4-(3,4-ジクロロフェニル)-3,4-ジヒドロナフタレン-1(2H)-オン1,2,3,4-テトラヒドロ-4-(3,4-ジクロロフェニル)ナフタレン-1-オンDASO-0014-Dichlorophenyl)-34-(3,4-DichlorophenySertraline Impurity 12DichlorophenyltetraloneSertraline SRTRC-3 ImpuritySertraline Tetraong Impurityrac-Sertraline EP Impurity F

物性

構造計算による物性

XLogP: 4.7
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: 1
重原子数: 19
形式電荷: 0
複雑度: 344

物理化学的性質

融点: 97 · 97-99°C
沸点: 403 · 403.0±45.0 °C(Predicted)
比重(密度): 1.318 · 1.318±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（わずかに）、メタノール（わずかに、加熱、超音波処理）
外見: 個体
色: ホワイトからオフホワイト
InChI: InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2
InChIKey: JGMBHJNMQVKDMW-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(C2=CC=C(Cl)C(Cl)=C2)CC1
CAS データベース: 79560 · 79560-19-3(CAS DataBase Reference)

化学的性質

化学的特性Off-White Crystalline Solid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (10.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (10.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (10.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H410 (86.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 37 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 · 1 件

Status: Active Update: 15-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20027；Status: Active Update: 25-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32783；Status: Active Update: 20-08-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/9264

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (83.3%)；Eye Irrit. 2 (83.3%)；STOT SE 3 (83.3%)；Aquatic Chronic 1 (16.7%)

Skin Irrit. 2 (10.8%)；Eye Irrit. 2A (10.8%)；STOT SE 3 (10.8%)；Aquatic Chronic 1 (86.5%)