化工社化工社化学情報印刷レポート · 研究参考用

HCID 96882作成日：2026年10月27日

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 · 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-2324 · Bromofluorobiphenyl2 · 4'-FLUORO-4-BROMOBIPHENYL

https://huagongshe.com/ja/chemical/96882

識別子と物理属性

CAS No.	398-21-0
分子式	C12H8BrF
平均分子量	251.09 g/mol
単同位体質量	249.97934 g/mol
SMILES	Fc1ccc(-c2ccc(Br)cc2)cc1
InChIKey	XFGPSHWWPIFPNL-UHFFFAOYSA-N
PubChem CID	96882
EC No.	206-909-0
DTXSID	DTXSID10192869
現地名	4-ブロモ-4'-フルオロ-1,1'-ビフェニル

化学・物理的性質

XLogP	5.1
極性表面積	0
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
融点	92.5-97.5 °C(lit.)
貯蔵条件	Sealed in dry,Room Temperature
外観・状態	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	398-21-0(CAS DataBase Reference)
NISTの化学物質情報	4-Bromo-4'-fluorobiphenyl(398-21-0)

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.

安全性と法規制

GHS 分類	DangerH302 (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.
Hazard Classes and Categories	Acute Tox. 4 (97.6%)Eye Dam. 1 (95.1%)Aquatic Acute 1 (95.1%)Aquatic Chronic 1 (95.1%)
水環境危害等級（WGK）	3
輸送番号（UN）	UN 3152 9/PG 2
税関コード	2903998090
危険文句（R）	20/21/22-50/53-41
危険表示	Xi,N
hazard_note	Irritant
安全措置（S）	22-36/37/39-61-60-39-26
危険等級	9
包装等級	Ⅱ

4-ブロモ-4'-フルオロ-1,1'-ビフェニル

CAS No.

398-21-0

分子式

C12H8BrF

平均分子量

251.09 g/mol

単同位体質量

249.97934 g/mol

SMILES

Fc1ccc(-c2ccc(Br)cc2)cc1

InChIKey

XFGPSHWWPIFPNL-UHFFFAOYSA-N

PubChem CID

96882

EC No.

206-909-0

DTXSID

DTXSID10192869

現地名

4-ブロモ-4'-フルオロ-1,1'-ビフェニル

化学・物理的性質

XLogP

5.1

極性表面積

水素結合供与体数

水素結合受容体数

回転可能結合数

重原子数

形式電荷

複雑度

167

融点

92.5-97.5 °C(lit.)

貯蔵条件

Sealed in dry,Room Temperature

外観・状態

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

398-21-0(CAS DataBase Reference)

NISTの化学物質情報

4-Bromo-4'-fluorobiphenyl(398-21-0)

化学的特性

安全性と法規制

GHS 分類

DangerH302 (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.

Hazard Classes and Categories

Acute Tox. 4 (97.6%)Eye Dam. 1 (95.1%)Aquatic Acute 1 (95.1%)Aquatic Chronic 1 (95.1%)

水環境危害等級（WGK）

輸送番号（UN）

UN 3152 9/PG 2

税関コード

2903998090

危険文句（R）

20/21/22-50/53-41

危険表示

Xi,N

hazard_note

Irritant

安全措置（S）

22-36/37/39-61-60-39-26

危険等級

包装等級

Ⅱ