2-Bromo-4-fluorobenzonitrile

HCID 118939CAS 36282-26-5

기본 정보

표준 SMILES: N#Cc1ccc(F)cc1Br
InChIKey: MNNDREXLRLDWEY-UHFFFAOYSA-N
분자식: C7H3BrFN
평균 분자량: 200.01 g/mol
단동위원소 질량: 198.94328942

이름 및 식별자

우선 이름: 2-Bromo-4-fluorobenzonitrile
IUPAC: 2-bromo-4-fluorobenzonitrile
영어명: 2-Bromo-4-fluorobenzonitrile
분자식: C7H3BrFN
분자량: 200.01

이름 및 동의어

2-Bromo-4-fluorobenzonitrile36282-26-5EINECS 252-949-7DTXSID40189823RefChem:85727DTXCID00112314252-949-74-fluoro-2-bromobenzonitrile2-bromo-4-fluoro-benzonitrileBenzonitrile, 2-bromo-4-fluoro-MFCD006729242-bromo-4-fluorobenzenecarbonitrile

이름 더 보기

Bromo-4-fluorobenzonitrile2-Bromo-4-fluorobenzonitrile98%2-Bromo-4-fluorobenzonitrile >2-Bromo-4-fluorobenzonitrile 98%

SCHEMBL522042-bromo-4-fluoro benzonitrile2-Bromo-4-fluorobenzonitrile, 97%SBB063649AKOS005255012AB06855AC-4028CS-W010496

데이터베이스 식별자

CAS: 36282-26-5
PubChem CID: 118939
DTXSID: DTXSID40189823
EC Number: 252-949-7
Nikkaji: J319.622D

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 162

물리화학적 성질

녹는점: 77 · 77-78°C
끓는 점: 262.4 · 262.4±25.0 °C(Predicted)
밀도: 1.69 · 1.69±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 회색, 갈색까지
BRN: 1940597 · 1940597
InChI: InChI=1S/C7H3BrFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
InChIKey: MNNDREXLRLDWEY-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C=C1Br

화학적 성질

Off-white to light yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: T,Xi,Xn
safety_code: 22-36/37/39-36/37-26-9
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2-Bromo-4-fluorobenzonitrile is used as a starting material to prepare 3-benzoyl-4-bromo-2-fluorobenzonitrile via metalation with tmpZnCl·LiCl and subsequent benzoylation[3]. 2-Bromo-4-fluorobenzonitrile serves as a model substrate for photodriven dehalogenation and undergoes light-activated reductive dehalogenation with anion radical materials such as DPBT−• and reduced MOF structures[4].