3-Methyl-2-nitroanisole

HCID 79291CAS 5345-42-6

기본 정보

표준 SMILES: COc1cccc(C)c1[N+](=O)[O-]
InChIKey: MGBRGNWARSQECY-UHFFFAOYSA-N
분자식: C8H9NO3
평균 분자량: 167.16 g/mol
단동위원소 질량: 167.05824315

이름 및 식별자

우선 이름: 3-Methyl-2-nitroanisole
IUPAC: 1-methoxy-3-methyl-2-nitrobenzene
영어명: 3-Methyl-2-nitroanisole
분자식: C8H9NO3
분자량: 167.16

이름 및 동의어

3-Methyl-2-nitroanisole5345-42-61-Methoxy-3-methyl-2-nitrobenzeneEINECS 226-295-8DTXSID40201615NSC 3040RefChem:503675DTXCID70124106226-295-8InChI=1/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3-Methoxy-2-nitrotoluene2-Nitro-3-methylanisole

이름 더 보기

TIMTEC-BB SBB0086162-Nitro-m-metylanisole2-NITRO-3-METHOXYTOLUENEMefenamic Acid Impurity 203-METHYL-2-NITROANISOLE 98%3-Methyl-2-nitroanisole,99%

Benzene, 1-methoxy-3-methyl-2-nitro-MFCD000071793DR52PKJ6CAnisole, 3-methyl-2-nitro-3-Methyl-2-nitroanisole, 99%NSC-30401-Methoxy-3-methyl-2-nitrobenzene #AR-362/43519166

데이터베이스 식별자

CAS: 5345-42-6
PubChem CID: 79291
DTXSID: DTXSID40201615
UNII: 3DR52PKJ6C
EC Number: 226-295-8
Nikkaji: J149.997A

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 166

물리화학적 성질

녹는점: 48 · 48-50 °C (lit.)
끓는 점: 170 °C · 170 °C / 35mmHg
밀도: 1.2917 · 1.2917 (rough estimate)
굴절률: 1.557 · 1.5570 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: White to Orange to Green
BRN: 2329690 · 2329690
InChI: 1S/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3
InChIKey: MGBRGNWARSQECY-UHFFFAOYSA-N
SMILES: COc1cccc(C)c1[N+]([O-])=O

화학적 성질

white to yellowish crystals

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (86.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 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.