에틸아닐린(3-)

3-Ethylaniline

HCID 11475CAS 587-02-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCc1cccc(N)c1
InChIKey: AMKPQMFZCBTTAT-UHFFFAOYSA-N
분자식: C8H11N
평균 분자량: 121.18 g/mol
단동위원소 질량: 121.08914935

개요

structure in first source

이름 및 식별자

우선 이름: 3-Ethylaniline
IUPAC: 3-ethylaniline
현지명: 에틸아닐린(3-)
영어명: 3-Ethylaniline
분자식: C8H11N
분자량: 121.18

이름 및 동의어

3-Ethylaniline587-02-0m-EthylanilineBenzenamine, 3-ethyl-W5U3OQY77ODTXSID1051434RefChem:501429DTXCID0030035209-594-83-Ethylbenzenamine3-EthylphenylamineANILINE, m-ETHYL-

이름 더 보기

에틸아닐린(3-)3-에틸아닐린m-ethyl-anilin3-Alkylaniline3-Ethylaniline>3-ethylphenylamine3-ethyl-benzenamin

Aniline, 3-ethyl-MFCD00007818Erlotinib Impurity 57EINECS 209-594-8UNII-W5U3OQY77OBRN 0636282methylanilin3-ethyl aniline

데이터베이스 식별자

CAS: 587-02-0
PubChem CID: 11475
DTXSID: DTXSID1051434
UNII: W5U3OQY77O
EC Number: 209-594-8
Nikkaji: J45.960G

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 26 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 80.6

물리화학적 성질

녹는점: -8 °C · -8 °C (lit.)
끓는 점: 212 °C · 212 °C (lit.)
밀도: 0.975 g/mL · 0.975 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.555(lit.)
인화점: 185 °F · 185 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: 가루
산도 계수 (pKa): 1 · pK1:4.70(+1) (25°C)
색상: 흰색에서 밝은 베이지색 또는 밝은 회색까지
BRN: 636282 · 636282
Dielectric constant: 6 · 6.0(20℃)
InChI: InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3
InChIKey: AMKPQMFZCBTTAT-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC(CC)=C1

화학적 성질

clear brownish liquid

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 95% (38 of 40) of all reports.

Not Classified

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information3-ETHYLANILINE: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
rtecs: BX9770000
ridadr: UN 2810 6.1/PG 3
HS 번호: 29214990
risk_code: 23/24/25-33
hazard_code: T,Xi
safety_code: 36/37/39-45
포장분류: III
위험 등급: 6.1(b)
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도3-Ethylaniline acts as a reagent in the design, synthesis and biological evaluation of thienopyrimidine hydroxamic acid based derivatives as structurally novel histone deacetylase (HDAC) inhibitors. Synthesis and biological evaluation of novel 2-aminonicotinamide derivatives as antifungal agents.

일반 설명3-Ethylaniline was analysed in tobacco by mass-spectrometry method.