Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-메톡시-4-니트로아닐린
2-메톡시-4-니트로아닐린 · FAST RED B BASE · FAST RED B · RED B BASE · 2-AMINO-5-NITROANISOLE · RED B ASE · METHOXY-4-NITROANILINE · 4-NITRO-ORTHO-ANISIDINE
식별자 및 물리적 특성
| CAS No. | 97-52-9 |
|---|---|
| 분자식 | C7H8N2O3 |
| 평균 분자량 | 168.15 g/mol |
| 단동위원소 질량 | 168.05349212 g/mol |
| SMILES | COc1cc([N+](=O)[O-])ccc1N |
| InChIKey | GVBHRNIWBGTNQA-UHFFFAOYSA-N |
| PubChem CID | 7337 |
| ChEMBL | CHEMBL1518220 |
| EC No. | 202-588-6 |
| DTXSID | DTXSID0038700 |
| 현지명 | 2-메톡시-4-니트로아닐린 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 81.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 169 |
| 물질 분류 | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| Physical Description | CBIDeep yellow solid[NTP] Powder[Alfa Aesar MSDS] |
| 녹는점 | 140-142 °C(lit.) |
| 끓는 점 | 337.07°C (rough estimate) |
| 밀도 | 1,211 g/cm3 |
| 굴절률 | 1.6010 (estimate) |
| 저장 조건 | Store below +30°C. |
| 용해도 | 0.2g/L |
| pKa(산도 계수) | 1.02±0.10(Predicted) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 노란색에서 주황색으로 |
| pH | 6.2 (0.2g/l, H2O, 20℃) |
| 용해도 | 약간 용해됨 |
| BRN | 879619 |
| InChI | 1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3 |
| InChIKey | GVBHRNIWBGTNQA-UHFFFAOYSA-N |
| SMILES | COc1cc(ccc1N)[N+]([O-])=O |
| NIST | Benzenamine, 2-methoxy-4-nitro-(97-52-9) |
| EPA | 2-Methoxy-4-nitroaniline (97-52-9) |
화학적 성질
2-Methoxy-4-nitroaniline is a yellow to orange crystalline powder. 2-Methoxy-4-nitroaniline (MONA) is a potential nonlinear optical (NLO) material, the N12–O19 bond length of MONA molecule is essentially controlled by the p-character of these hybrid orbitals and also by the nature of the N12–O19 bond. The molecular geometry of the compound is almost planar with the substituents[1].
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.5% (1 of 211) of reports.WarningH302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 211 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Benzenamine, 2-methoxy-4-nitro-Benzenamine, 2-methoxy-4-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, 2-methoxy-4-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 14-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/68992-Methoxy-4-nitroaniline: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Benzenamine, 2-methoxy-4-nitro-: Human health tier II assessment |
| 유해성 요약 | Suspected of being able to induce methemoglobinemiaOf 14 dye-stuff employees with positive patch test reactions to dye-stuffs, only 1 showed sensitization to this compoundNot a skin or eye irritant in rabbitsNo evidence of skin sensitization in guinea pig maximization testNo formation of methemoglobin or increased Heinz bodies detected in cats following oral administration[NTP] A 28-day oral study of rats produced changes in hematology, increased absolute and relative liver and spleen weights, myocardial necrosis, extramedullary hematopoiesis in the spleen, and a NOEL of 30 mg/kg/day[JECDB] An irritantMay induce methemoglobinemiaHarmful by inhalationToxic by ingestion and skin absorptionSuspected mutagen[Alfa Aesar MSDS] See p-Nitroaniline. See 5-Nitro-o-anisidine. |
| Hazard Classes and Categories | Acute Tox. 4 (99.1%)Acute toxicity - category 4Acute toxicity (Oral) - Category 4 |
| 유해 작용 | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | BZ7170000 |
| 운송 번호(UN) | UN 3077 9 / PGIII |
| 관세 코드 | 29222900 |
| 위험 문구(R) | 22-36/37/38-20/21/22 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-37/39-36/37 |
| 기존화학 물질 | KE-23332 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Acute Tox. 4 OralAquatic Chronic 2Carc. 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-Methoxy-4-nitroaniline is used as a photometric reagent for the determination of ethinylestradiol (ETE), a semi-synthetic estrogen that is widely used in oral contraceptives.
일반 설명
2-Methoxy-4-nitroaniline is an important inducer of CYP1A2 owing to its small molecular size.