Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용

HCID 96882생성일: 2026년 10월 27일

4-Bromo-4'-fluoro-1,1'-biphenyl

AKOS BAR-2324 · Bromofluorobiphenyl2 · 4'-FLUORO-4-BROMOBIPHENYL · 4-Bromo-4'-fluorobiphenyl · Biphenyl, 4-bromo-4'-fluoro- · 4-Bromo-4'-fluorobiphenyl99% · 4-Bromo-4'-fluorobiphenyl 99% · 4-Brom-4'-fluor-1,1'-biphenyl

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

식별자 및 물리적 특성

CAS No.	398-21-0
분자식	C12H8BrF
평균 분자량	251.09 g/mol
단동위원소 질량	249.97934 g/mol
SMILES	Fc1ccc(-c2ccc(Br)cc2)cc1
InChIKey	XFGPSHWWPIFPNL-UHFFFAOYSA-N
PubChem CID	96882
EC No.	206-909-0
DTXSID	DTXSID10192869

화학 및 물리적 성질

XLogP	5.1
극성 표면적	0
수소 결합 공여자 수	0
수소 결합 수용자 수	1
회전 가능 결합 수	1
무거운 원자 수	14
형식 전하	0
복잡도	167
녹는점	92.5-97.5 °C(lit.)
저장 조건	Sealed in dry,Room Temperature
물리적 상태	고체
색상	흰색에서 황백색까지
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
NIST	4-Bromo-4'-fluorobiphenyl(398-21-0)

화학적 성질

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.

안전 및 규제

GHS 분류	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%)
수질 위해 등급(WGK)	3
운송 번호(UN)	UN 3152 9/PG 2
관세 코드	2903998090
위험 문구(R)	20/21/22-50/53-41
위험 표시	Xi,N
안전 문구(S)	22-36/37/39-61-60-39-26
포장분류	Ⅱ
위험 등급	9
위험 참고 사항	Irritant

CAS No.

398-21-0

분자식

C12H8BrF

평균 분자량

251.09 g/mol

단동위원소 질량

249.97934 g/mol

SMILES

Fc1ccc(-c2ccc(Br)cc2)cc1

InChIKey

XFGPSHWWPIFPNL-UHFFFAOYSA-N

PubChem CID

96882

EC No.

206-909-0

DTXSID

DTXSID10192869

화학 및 물리적 성질

XLogP

5.1

극성 표면적

수소 결합 공여자 수

수소 결합 수용자 수

회전 가능 결합 수

무거운 원자 수

형식 전하

복잡도

167

녹는점

92.5-97.5 °C(lit.)

저장 조건

Sealed in dry,Room Temperature

물리적 상태

고체

색상

흰색에서 황백색까지

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

NIST

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

화학적 성질

안전 및 규제

GHS 분류

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%)

수질 위해 등급(WGK)

운송 번호(UN)

UN 3152 9/PG 2

관세 코드

2903998090

위험 문구(R)

20/21/22-50/53-41

위험 표시

Xi,N

안전 문구(S)

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

포장분류

Ⅱ

위험 등급

위험 참고 사항

Irritant