2-메틸-4-나이트로아니솔
2-메틸-4-나이트로아니솔 · 4-나이트로-o-크레솔 · o-크레솔,4-나이트로- · 2-메틸-4나이트로아니솔 · 2-메틸-4-니트로페놀 · 2-METHYL-4-NITROPHENOL (4-NITRO-O-CRESOL) · 4-nitro-o-creso · 4-NITRO-2-CRESOL
식별자 및 물리적 특성
| CAS No. | 99-53-6 |
|---|---|
| 분자식 | C7H7NO3 |
| 평균 분자량 | 153.14 g/mol |
| 단동위원소 질량 | 153.04259309 g/mol |
| SMILES | Cc1cc([N+](=O)[O-])ccc1O |
| InChIKey | KDQPMQNHVQVVMR-UHFFFAOYSA-N |
| PubChem CID | 7442 |
| ChEMBL | CHEMBL107610 |
| EC No. | 202-763-7 |
| DTXSID | DTXSID4073889 |
| 현지명 | 2-메틸-4-나이트로아니솔 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 66.1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 154 |
| Kovats Retention Index | 1588157116441665 |
| 녹는점 | 93-98 °C(lit.) |
| 끓는 점 | 266.03°C (rough estimate) |
| 밀도 | 1.2744 (estimate) |
| 굴절률 | 1.5744 (estimate) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 7.43±0.22(Predicted) |
| 색상 | 회백색 |
| InChI | InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3 |
| InChIKey | KDQPMQNHVQVVMR-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C([N+]([O-])=O)C=C1C |
| EPA | Phenol, 2-methyl-4-nitro- (99-53-6) |
화학적 성질
white crystals
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 40 reports by companies from 3 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.5%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | GP2700000 |
| 운송 번호(UN) | UN 2446 6.1/PG 3 |
| 독성 | LD50 oral(mouse) 390 mg/kg |
| 관세 코드 | 2908990000 |
| 위험 문구(R) | 22-36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 위험 참고 사항 | Irritant |
| 저장 분류 |
용도
용도
2-Methyl-4-nitrophenol is suitable as a target compound in the study on measurement of methylnitrophenol concentrations and stable isotope ratios in the atmospheric particulate matter and as an internal standard in the determination of monoaromatic nitro compounds in atmospheric aerosols using high performance liquid chromatography electrospray tandem mass spectrometry (HPLC/ESI-MS/MS) method.It may be used as starting material in the synthesis of 2-bromo-4-nitro-6-methylphenol.
일반 설명
2-Methyl-4-nitrophenol is a nitrophenol derivative. The study of its crystal structure reveals the molecule to be nearly planar. Its synthesis has been reported. FT-IR and FT-Raman spectra and molecular modeling of 2-methyl-4-nitrophenol have been analyzed. It is reported to be one of the compounds in diesel exhaust particles (DEP) that shows potential vasodilatation activity in rats. Its reduction catalyzed by porous carbon-encapsulated gold nanoparticles has been investigated.
제조 및 합성 방법
제조 방법
2-methyl-4-nitrophenol is prepared by the reaction of 2-methyl-4-nitroaniline with sodium hydroxide and hydrochloric acid.