5-Chloroisatoic anhydride (HCID 78480)

名称と識別子

優先名称: 5-Chloroisatoic anhydride
IUPAC: 6-chloro-1H-3,1-benzoxazine-2,4-dione
現地名: 6-クロロ-4H-3,1-ベンゾオキサジン-2(1H),4-ジオン
英語名: 5-Chloroisatoic anhydride
分子式: C8H4ClNO3
分子量: 197.58

名称と別名

5-Chloroisatoic anhydride4743-17-32H-3,1-Benzoxazine-2,4(1H)-dione, 6-chloro-6-chloro-2,4-dihydro-1H-3,1-benzoxazine-2,4-dioneNSC 75847EINECS 225-255-7NSC 139890AI3-61136DTXSID3063592RefChem:102384DTXCID8040565MYQFJMYJVJRSGP-UHFFFAOYSA-N

名称をさらに表示

6-クロロ-1H-3,1-ベンゾオキサジン-2,4-ジオン6-クロロ-4H-3,1-ベンゾオキサジン-2,4(1H)-ジオン5-クロロイサト酸無水物6-クロロ-4H-3,1-ベンゾオキサジン-2(1H),4-ジオン1,4-ジヒドロ-6-クロロ-2H-3,1-ベンゾオキサジン-2,4-ジオン6-クロロ-1,2-ジヒドロ-4H-3,1-ベンゾオキサジン-2,4-ジオン5-ChloroisatoicAKOS BBS-00002892TIMTEC-BB SBB0035705-Chloroisotoic anhydride5-CHLOROISATONIC ANHYDRIDE5-Chloroisatoic anyhydride5-Chloroisatoic anhydride 97%5-Chloroisatoic Anhydride >6-Chloro-1H-3,1-benzoxazine-2,4-dione

6-chloro-1h-benzo[d][1,3]oxazine-2,4-dione5-chloro-isatoic anhydride6-chloro-1H-3,1-benzoxazine-2,4-dioneMFCD000067016-Chloro-4H-3,1-benzoxazine-2,4(1H)-dione6-Chloro-2H-3,1-benzoxazine-2,4(1H)-dioneNSC758476-chloro-2H-benzo[d][1,3]oxazine-2,4(1H)-dione

データベース識別子

CAS: 4743-17-3
PubChem CID: 78480
DTXSID: DTXSID3063592
EC Number: 225-255-7
Nikkaji: J236.703C

物性

構造計算による物性

XLogP: 1.6
極性表面積: 55.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 256

物理化学的性質

融点: 300 °C · 300 °C (dec.) (lit.)
比重(密度): 1.54 · 1.540±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMSO (わずかに)
外見: 個体
酸解離定数(Pka): 9.76 · 9.76±0.20(Predicted)
色: オフホワイト
InChI: 1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
InChIKey: MYQFJMYJVJRSGP-UHFFFAOYSA-N
SMILES: Clc1ccc2NC(=O)OC(=O)c2c1
CAS データベース: 4743 · 4743-17-3(CAS DataBase Reference)
EPAの化学物質情報: 2 H-3,1-Benzoxazine-2,4 · 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-chloro- (4743-17-3)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 42 reports by companies from 5 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 2934999090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information2H-3,1-Benzoxazine-2,4(1H)-dione, 6-chloro-: ACTIVE

応用分野 · 1 件

使用5-Chloroisatoic Anhydride was used as a reagent in the synthesis of 2-acetamidobenzamides bearing the 2-phenoxy functionality which display antiproliferative activity against certain tumor cell lines. Also used in the preparation of inhibitors of delta-5 desaturase.

調製方法 · 1 件

製造方法5-Chloroisatoic anhydride is prepared from 5-chloro indole (9c) by stirring in a 4:1 mixture of DMF/H2O for 16 h at room temperature. 1 H NMR (DMSO-d6): δ 11.85 (s, br., 1H), 7.96 (dd, J = 0.8, 8.7 Hz, 1H), 7.87 (dd, J = 2.3, 8.7 Hz, 1H), 7.09 (dd, J = 8.8, 0.8 Hz, 1H).