4-아미노-m-크레솔
4-아미노-m-크레솔 · 4-아미노-m-크레솔및그염류 · 4-AMINO-M-CRESOL · 4-AMINO-3-METHYLPHENOL · 4-AMINO-3-CRESOL · 2-AMINO-5-HYDROXYTOLUENE · Phenol, 4-amino-3-methyl- · p-Hydroxy-o-toluidine
식별자 및 물리적 특성
| CAS No. | 2835-99-6 |
|---|---|
| 분자식 | C7H9NO |
| 평균 분자량 | 123.15 g/mol |
| 단동위원소 질량 | 123.06841391 g/mol |
| SMILES | Cc1cc(O)ccc1N |
| InChIKey | QGNGOGOOPUYKMC-UHFFFAOYSA-N |
| PubChem CID | 17819 |
| ChEMBL | CHEMBL3092390 |
| ChEBI | CHEBI:55546 |
| EC No. | 220-621-2 |
| DTXSID | DTXSID2049262 |
| 현지명 | 4-아미노-m-크레솔 |
화학 및 물리적 성질
| XLogP | 0.9 |
|---|---|
| 극성 표면적 | 46.3 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 94.9 |
| 화장품 | Cosmetic ingredients (4-Amino-m-Cresol) -> CIR (Cosmetic Ingredient Review)Hair dyeing |
| 녹는점 | 176-179 °C (lit.) |
| 끓는 점 | 229.26°C (rough estimate) |
| 밀도 | 1.0877 (rough estimate) |
| 굴절률 | 1.5380 (estimate) |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| 용해도 | 메탄올에 용해됨 |
| pKa(산도 계수) | 10.34±0.18(Predicted) |
| 물리적 상태 | 가루 |
| 색상 | 갈색 |
| 용해도 | 불용성 |
| BRN | 2078803 |
| 화장품 원료 기능 | 머리 염색 |
| InChI | 1S/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3 |
| InChIKey | QGNGOGOOPUYKMC-UHFFFAOYSA-N |
| SMILES | Cc1cc(O)ccc1N |
| LogP(분배 계수) | 0.51 at 22℃ |
| NIST | 4-Amino-3-methyl phenol(2835-99-6) |
| EPA | Phenol, 4-amino-3-methyl- (2835-99-6) |
화학적 성질
Light gray powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.8% (1 of 130) of reports.WarningH302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 130 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Phenol, 4-amino-3-methyl-Status: Active Update: 03-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23006Phenol, 4-amino-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Phenol, 4-amino-3-methyl-: Human health tier II assessment |
| Hazard Classes and Categories | Acute Tox. 4 (99.2%)Acute toxicity - category 4 |
| 독성 요약 | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GO6826000 |
| 운송 번호(UN) | UN3077 |
| 관세 코드 | 29222900 |
| 위험 문구(R) | 22-36/37/38-20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-37/39-36/37/39-36-24/25 |
| 포장분류 | III |
| 위험 등급 | 9Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2 |
| 기존화학 물질 | 2002-3-2144 |
| F 고인화성물질 | 8-10-23 |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
4-Amino-3-methylphenol is a metabolite of 3-methyl-4-nitrophenol. It is a major metabolite of carcinogenic o-toluidine and causes DNA damage in the presence of Cu(II).
용도
4-Amino-3-methylphenol is a useful reagent for the synthesis of piperidine (piperazine)-amide substituted derivatives as multi-target antipsychotics.4-Amino-3-methylphenol was used in synthesis of a new type of tweezer-molecule in which a strongly preferred binding conformation is generated by convergent, intramolecular hydrogen bonding.
일반 설명
4-Amino-3-methylphenol is a metabolite of 3-methyl-4-nitrophenol. It is a major metabolite of carcinogenic o-toluidine and causes DNA damage in the presence of Cu(II).