基本情報
- CAS
18931-61-8- 標準SMILES
O=C(CC(=O)C(F)(F)F)c1ccc(Br)cc1- InChIKey
ITVIRNOCIDFYRZ-UHFFFAOYSA-N- 分子式
- C10H6BrF3O2
- 平均分子量
- 295.05 g/mol
- 単同位体質量
- 293.95033
名称と識別子
- 優先名称
- 1-(4-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione
- IUPAC
- 1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
- 現地名
- 1-(4-ブロモフェニル)-4,4,4-トリフルオロ-1,3-ブタンジオン
- 英語名
- 1-(4-Bromo-phenyl)-4,4,4-trifluoro-butane-1,3-dione
- 分子式
- C10H6BrF3O2
- 分子量
- 295.05
名称と別名
1-(4-bromophenyl)-4,4,4-trifluorobutane-1,3-dione18931-61-8DTXSID20377948RefChem:425047DTXCID80328976675-385-71,3-Butanedione, 1-(4-bromophenyl)-4,4,4-trifluoro-1-(4-bromophenyl)-4,4,4-trifluoro-1,3-butanedione1-(4-Bromo-phenyl)-4,4,4-trifluoro-butane-1,3-dioneMFCD00510742C10H6BrF3O21-(4-bromophenyl)-4,4,4-trifluoro-butane-1,3-dione
名称をさらに表示
1-(p-ブロモフェニル)-4,4,4-トリフルオロ-1,3-ブタンジオン1-(4-ブロモフェニル)-4,4,4-トリフルオロ-1,3-ブタンジオン1-(4-ブロモフェニル)-4,4,4-トリフルオロブタン-1,3-ジオンAKOS B007343AKOS MSC-0335ART-CHEM-BB B0073431-(4-Bromo-phenyl)-4,4,4-trifluoro-butane-1,3-1-(4-bromophenyl)-4,4,4-trifluorobutyl-1,3-dione4,4,4-Trifluoro-1-(4-bromophenyl)-1,3-butanedione1-(4-Bromophenyl)-4,4,4-trifluorobutane-1,3-dione - [B93244]
p-bromobenzoyltrifluoroacetoneSCHEMBL5834551,3-Butanedione,1-(4-bromophenyl)-4,4,4-trifluoro-ALBB-026419SBB020539STK312184AKOS000210505AB90878
物性
構造計算による物性
- XLogP
- 3.3
- 極性表面積
- 34.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 5
- 回転可能結合数
- 3
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 280
物理化学的性質
- 融点
- 53 · 53-55°C
- 沸点
- 311.7 · 311.7±42.0 °C(Predicted)
- 比重(密度)
- 1.606 · 1.606±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 酸解離定数(Pka)
- 5.35 · 5.35±0.25(Predicted)
- 外見
- solid
- InChI
- InChI=1S/C10H6BrF3O2/c11-7-3-1-6(2-4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
- InChIKey
- ITVIRNOCIDFYRZ-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C(Br)C=C1)(=O)CC(=O)C(F)(F)F
安全と法規制
GHS分類
GHS Classification
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 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 CategoriesAcute Tox. 4 (66.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
安全データ
- wgk
- WGK 3
- hs_code
- 2914790090
- ストレージクラス
- 11 - Combustible Solids
化学と産業
上流・下流製品情報
下流製品
サプライヤー36 社
上海康恩博医药科技有限公司17510465506 · [email protected]
宁波振岳医药科技有限公司19817745290 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
泰州葛林美克医药科技有限公司15366892466
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
安特希（苏州）生物科技有限公司19951207836
焦作沃恩生物科技有限责任公司0391-3702345 18739121806
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
関連反応
22 件
化合物ノート
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