2-Fluoro-5-methylbenzonitrile

HCID 2774584CAS 64113-84-4

기본 정보

표준 SMILES: Cc1ccc(F)c(C#N)c1
InChIKey: CMAOLVNGLTWICC-UHFFFAOYSA-N
분자식: C8H6FN
평균 분자량: 135.14 g/mol
단동위원소 질량: 135.04842741

이름 및 식별자

우선 이름: 2-Fluoro-5-methylbenzonitrile
IUPAC: 2-fluoro-5-methylbenzonitrile
영어명: 2-Fluoro-5-methylbenzonitrile
분자식: C8H6FN
분자량: 135.14

이름 및 동의어

2-Fluoro-5-methylbenzonitrile64113-84-4DTXSID90379111RefChem:260999DTXCID00330137625-630-9MFCD001345422-fluoro-5-methylbenzenecarbonitrile6-Fluoro-m-tolunitrileBENZONITRILE, 2-FLUORO-5-METHYL-2-fluoro-5-methyl-benzonitrile3-CYANO-4-FLUOROTOLUENE

이름 더 보기

2-Fluoro-5-methylbenFluoro-5-methylbenzonitrile2-Fluoro-5-methylbenzonitrile>2-Fluoro-5-methylbenzonitrile98%Benzonitrile, 2-fluoro-5-methyl- (9CI)

5-Methy2-fluorobenzonitrileSCHEMBL253758SCHEMBL5595522-fluoro-5 methyl benzonitrileCK1050SBB0640832-Fluoro-5-methylbenzonitrile, 99%AKOS005254738

데이터베이스 식별자

CAS: 64113-84-4
PubChem CID: 2774584
DTXSID: DTXSID90379111
EC Number: 625-630-9
Nikkaji: J1.546.166G

물성

구조 계산 물성

XLogP: 2.1
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: 158

물리화학적 성질

녹는점: 50 · 50-52 °C (lit.)
끓는 점: 204 · 204
밀도: 1.11 · 1.11±0.1 g/cm3(Predicted)
인화점: 201 °F · 201 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: White to Orange to Green
InChI: InChI=1S/C8H6FN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
InChIKey: CMAOLVNGLTWICC-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(C)=CC=C1F

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 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: 3276
HS 번호: 29269090
risk_code: 20/21/22
hazard_code: Xn,T
safety_code: 36
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Fluoro-5-methylbenzonitrile is used in the synthesis of indazoles which have the potential to be selective for the α2-adrenoceptor and central and peripheral nervous systems.

일반 설명2-Fluoro-5-methylbenzonitrile is a phenolic cyanide derivative. Its vibrational spectra has been investigated. Vibrational investigations suggest that it belongs to the point group Cs.