CAS 398-21-0 4-Bromo-4'-fluoro-1,1'-biphenyl (HCID 96882)

基本情報

CAS: 398-21-0
標準SMILES: Fc1ccc(-c2ccc(Br)cc2)cc1
InChIKey: XFGPSHWWPIFPNL-UHFFFAOYSA-N
分子式: C12H8BrF
平均分子量: 251.09 g/mol
単同位体質量: 249.97934

名称と識別子

優先名称: 4-Bromo-4'-fluoro-1,1'-biphenyl
IUPAC: 1-bromo-4-(4-fluorophenyl)benzene
現地名: 4-ブロモ-4'-フルオロ-1,1'-ビフェニル
英語名: 4-Bromo-4'-fluorobiphenyl
分子式: C12H8BrF
分子量: 251.09

名称と別名

398-21-04-Bromo-4'-fluoro-1,1'-biphenyl1-bromo-4-(4-fluorophenyl)benzene1,1'-Biphenyl, 4-bromo-4'-fluoro-XVY4JM8V79Biphenyl, 4-bromo-4'-fluoro-NSC-91565EINECS 206-909-0DTXSID101928694'-BROMO-4-FLUOROBIPHENYLNSC 91565RefChem:98138

名称をさらに表示

4-ブロモ-4'-フルオロビフェニル4-ブロモ-4'-フルオロ-1,1'-ビフェニル4-ブロモ-4'-フルオロビフェニル臭化物4-ブロモ-4′-フルオロビフェニル4-ブロモ-4′-フルオロ-1,1′-ビフェニルAKOS BAR-2324Bromofluorobiphenyl24-Bromo-4'-fluorobiphenyl99%4-Bromo-4'-fluorobiphenyl 99%4-Brom-4'-fluor-1,1'-biphenyl1-(4-broMophenyl)-4-fluorobenzene

DTXCID00115360206-909-04-Bromo-4'-fluorobiphenyl4-BROMO-4-FLUOROBIPHENYL4'-fluoro-4-bromobiphenylNSC91565MFCD00017954UNII-XVY4JM8V79

データベース識別子

CAS: 398-21-0
PubChem CID: 96882
DTXSID: DTXSID10192869
UNII: XVY4JM8V79
EC Number: 206-909-0
Nikkaji: J213.638D

物性

構造計算による物性

XLogP: 5.1
極性表面積: 0 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: 14
形式電荷: 0
複雑度: 167

物理化学的性質

融点: 92.5 · 92.5-97.5 °C(lit.)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
色: White to off-white
InChI: InChI=1S/C12H8BrF/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
InChIKey: XFGPSHWWPIFPNL-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(F)C=C2)=CC=C(Br)C=C1
CAS データベース: 398 · 398-21-0(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Bromo-4'-fluorobiphenyl(398-21-0)

化学的性質 · 1 件

化学的特性White powder, monoclinic, P21/c, a = 9.78(2), b = 13.33(2), c = 17.69(3) A, fl = 116.3(5) °, U = 2068.13(15) A3, Z = 8, Dx = 1.60 Mg m-3, Mo Kct radiation, 2 = 0-71069 A, /~ = 38-42 mm-1, F(000) = 992, T = 293K. Intensity data were only observable to a resolution of 1-1 A. 392 reflections were measured from a single crystal. 4,4'-disubstituted biphenyls crystallize in spacegroup No. 14 with either Z = 8 or Z = 2 [Brock, Kuo & Levy (1978). Acta Cryst. B34, 981-985]. The 4F,4'F compound is of the latter type, the 4Br,4'Br is of the former. This study was undertaken to find out to which group (if either) the mixed 4Br,4'F compound belonged. It is in fact isostructural with 4,4'-dibromobiphenyl.

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H318 (95.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H400 (95.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (95.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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.