5-Amino-2-methoxybenzotrifluoride

HCID 600705CAS 393-15-7

기본 정보

표준 SMILES: COc1ccc(N)cc1C(F)(F)F
InChIKey: CQJCPOVTPNWVBW-UHFFFAOYSA-N
분자식: C8H8F3NO
평균 분자량: 191.15 g/mol
단동위원소 질량: 191.05579854

이름 및 식별자

우선 이름: 5-Amino-2-methoxybenzotrifluoride
IUPAC: 4-methoxy-3-(trifluoromethyl)aniline
영어명: 4-Methoxy-3-(trifluoromethyl)aniline
분자식: C8H8F3NO
분자량: 191.15

이름 및 동의어

5-amino-2-methoxybenzotrifluorideRefChem:532198670-719-84-methoxy-3-(trifluoromethyl)aniline393-15-73-Trifluoromethyl-p-anisidine5-Amino-2-methoxybenzotrifluoroide3-amino-6-methoxybenzotrifluorideMFCD000434604-methoxy-3-trifluoromethylphenylamine4-methoxy-3-(trifluoromethyl)phenylamineEN300-12397

이름 더 보기

TIMTEC-BB SBB0025963-Amino-6-methoxybenzotriflo3-Amino-6-methoxybenzotrifloride3-Amino-6-methoxybenzotriflyoride

Benzenamine, 4-methoxy-3-(trifluoromethyl)-4-Methoxy-3-trifluoromethyl-phenylamineSCHEMBL1305944-Amino-2-trifluoromethylanisoleDTXSID60344957WBDGOYBNLKUBQP-UHFFFAOYSA-N3-trifluoromethyl-4-methoxyanilineBDBM626001

데이터베이스 식별자

CAS: 393-15-7
PubChem CID: 600705
DTXSID: DTXSID60344957
EC Number: 670-719-8

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 35.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 171

물리화학적 성질

녹는점: 28 °C · 28 °C
끓는 점: 112 °C · 112 °C
밀도: 1.28 · 1.280±0.06 g/cm3(Predicted)
인화점: 112 °C/18mm · 112°C/18mm
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: solid
산도 계수 (pKa): 3.98 · 3.98±0.10(Predicted)
BRN: 2723972 · 2723972
InChI: InChI=1S/C8H8F3NO/c1-13-7-3-2-5(12)4-6(7)8(9,10)11/h2-4H,12H2,1H3
InChIKey: CQJCPOVTPNWVBW-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(OC)C(C(F)(F)F)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)

안전 데이터

wgk: WGK 3
ridadr: UN2811
HS 번호: 2922290090
risk_code: 20/21/22-36/37/38-52-22
hazard_code: Xi,T,Xn
safety_code: 26-36/37/39
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-Methoxy-3-(trifluoromethyl)aniline is a fluorinated aniline derivative used as a pharmaceutical intermediate for the synthesis of antibacterial and antiparasitic quinoxaline-2,3-diamine derivatives.