2'-히드록시-5'-메틸-3'-니트로아세토페논

2'-Hydroxy-5'-methyl-3'-nitroacetophenone

HCID 736162

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 66108-30-3
표준 SMILES: CC(=O)c1cc(C)cc([N+](=O)[O-])c1O
InChIKey: XSHQMMIEZHWNAK-UHFFFAOYSA-N
분자식: C9H9NO4
평균 분자량: 195.17 g/mol
단동위원소 질량: 195.05315777

이름 및 식별자

우선 이름: 2'-Hydroxy-5'-methyl-3'-nitroacetophenone
IUPAC: 1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone
현지명: 2'-히드록시-5'-메틸-3'-니트로아세토페논
영어명: 2'-Hydroxy-5'-methyl-3'-nitroacetophenone
분자식: C9H9NO4
분자량: 195.17

이름 및 동의어

66108-30-32'-Hydroxy-5'-methyl-3'-nitroacetophenoneDTXSID90352944RefChem:439680DTXCID30304008625-607-31-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone2-hydroxy-5-methyl-3-nitroacetophenone1-(2-hydroxy-5-methyl-3-nitrophenyl)ethan-1-one2-ACETYL-4-METHYL-6-NITROPHENOLMFCD00192216SCHEMBL4132017

이름 더 보기

2'-히드록시-5'-메틸-3'-니트로아세토페논LABOTEST-BB LT004523522-Hydroxy-5-methyl-4-nitroacetophenone2'-Hydroxy-5'-methyl-3'-nitroacetophenone >2'-Hydroxy-5'-methyl-3'-nitroacetophenone, 99%,Ethanone, 1-(2-hydroxy-5-methyl-3-nitrophenyl)-2′-Hydroxy-5′-methyl-3′-nitroacetophenone, CAS 66108-30-3

AKOS006220491AKOS0159124892'-Hydroxy-5'-methyl-3'-nitroacetophenone, 99%1-acetyl-2-hydroxy-5-methyl-3-nitrobenzene1-(5-met1-(2-hydroxy-5-methyl-3-nitro-phenyl)ethanoneEthanone,1-(2-hydroxy-5-methyl-3-nitrophenyl)-SCHEMBL17347339

데이터베이스 식별자

CAS: 66108-30-3
PubChem CID: 736162
DTXSID: DTXSID90352944
EC Number: 625-607-3
Nikkaji: J879.310G

물성

구조 계산 물성

XLogP: 2
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 248

물리화학적 성질

녹는점: 133 · 133-136 °C(lit.)
끓는 점: 254 · 254.0±35.0 °C(Predicted)
밀도: 1.323 · 1.323±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, stored under nitrogen
산도 계수 (pKa): 7 · 7+-.0.38(Predicted)
물리적 상태: powder to crystal
색상: Light yellow to Yellow to Orange
InChI: InChI=1S/C9H9NO4/c1-5-3-7(6(2)11)9(12)8(4-5)10(13)14/h3-4,12H,1-2H3
InChIKey: XSHQMMIEZHWNAK-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC(C)=CC([N+]([O-])=O)=C1O)C

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 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.