CAS 42465-53-2 1-(2-Amino-4-methoxyphenyl)ethan-1-one (HCID 10678615)

기본 정보

CAS: 42465-53-2
표준 SMILES: COc1ccc(C(C)=O)c(N)c1
InChIKey: FOFUOGSRVUOROJ-UHFFFAOYSA-N
분자식: C9H11NO2
평균 분자량: 165.19 g/mol
단동위원소 질량: 165.07897859

이름 및 식별자

우선 이름: 1-(2-Amino-4-methoxyphenyl)ethan-1-one
IUPAC: 1-(2-amino-4-methoxyphenyl)ethanone
현지명: 2'아미노-4'-메톡시아세토페논
영어명: 2'Amino-4'-methoxyacetophenone
분자식: C9H11NO2
분자량: 165.19

이름 및 동의어

1-(2-amino-4-methoxyphenyl)ethan-1-oneRefChem:421420674-601-742465-53-21-(2-amino-4-methoxyphenyl)ethanone2'-AMINO-4'-METHOXYACETOPHENONE1-(2-amino-4-methoxy-phenyl)-ethanone2'amino-4'-methoxyacetophenoneMFCD04972112SCHEMBL312677DTXSID604433332-Amino-4-methoxy acetophenone

이름 더 보기

2'아미노-4'-메톡시아세토페논2’-Amino-4’-methoxylacetophenone2-amino-4-methoxyphenylmethylketoneEthanone, 1-(2-amino-4-methoxyphenyl)-2′-Amino-4′-methoxyacetophenone, CAS 42465-53-2

SCHEMBL29976235FOFUOGSRVUOROJ-UHFFFAOYSA-FOFUOGSRVUOROJ-UHFFFAOYSA-NAKOS006294673SB37152AS-35990SY003105DB-005171

데이터베이스 식별자

CAS: 42465-53-2
PubChem CID: 10678615
DTXSID: DTXSID60443333
EC Number: 674-601-7
Nikkaji: J1.564.060J

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 170

물리화학적 성질

녹는점: 119 · 119-120 °C
끓는 점: 327.3 · 327.3±22.0 °C(Predicted)
밀도: 1.121 · 1.121±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
산도 계수 (pKa): 1.88 · 1.88±0.10(Predicted)
InChI: InChI=1S/C9H11NO2/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-5H,10H2,1-2H3
InChIKey: FOFUOGSRVUOROJ-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(OC)C=C1N)C

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 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.