Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
N1-((5-Chloro-2-thienyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine
chlorothen · Tagathen · Pyrithen · Ccris 4768 · NCI-C-60559 · Brn 0261143 · CHLOROPYRILINE · Chloropyrilene
식별자 및 물리적 특성
| CAS No. | 148-65-2 |
|---|---|
| 분자식 | C14H18ClN3S |
| 평균 분자량 | 295.8 g/mol |
| 단동위원소 질량 | 295.0909965 g/mol |
| SMILES | CN(C)CCN(Cc1ccc(Cl)s1)c1ccccn1 |
| InChIKey | XAEXSWVTEJHRMH-UHFFFAOYSA-N |
| PubChem CID | 8993 |
| ChEMBL | CHEMBL2110628 |
| ChEBI | CHEBI:135246 |
| DTXSID | DTXSID5074848 |
화학 및 물리적 성질
| XLogP | 3.5 |
|---|---|
| 극성 표면적 | 47.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 19 |
| 형식 전하 | 0 |
| 복잡도 | 265 |
| pH | Strong base |
| Color/Form | Liquid |
| 용해도 | Slightly soluble (NTP, 1992)Crystalson heating above mp gradually solidifies & remelts @ 125-140 °C with decompmp 112-116 °Cmax absorption: 240 nm (e= 390-410, 1%, 1 cm)pH of 1% aq soln 3.9 to 4.1. 1 g dissolves in 35 ml waterpractically insol in ether, chloroform, benzene1 g dissolves in about 65 ml alcohol /Citrate/ |
| 끓는 점 | 311 to 313 °F at 1 mmHg (NTP, 1992)155-156 °C @ 1.0 mm Hgbp1.0 155-156° |
| Decomposition | When heated to decomposition it emits very toxic fumes of /hydrogen chloride/, nitroxides, and sulfoxides. |
| 녹는점 | White crystaline powderpractically odorless. MP: 112-116 °C. On further heating solidifies and remelts: 125-140 °C decomposes. Slightly soluble in alcohol and waterpractically insoluble in chloroform, ether, and benzene. One percent solution is clear and colorlesspH (1% solution) 3.9-4.1. /Citrate/25°C |
| 굴절률 | INDEX OF REFRACTION: 1.583 (ALPHA), 1.603 (BETA), 1.645 (GAMMA) /CITRATE/INDEX OF REFRACTION: 1.553 (ALPHA), 1.625 (BETA), GREATER THAN 1.734 (GAMMA) /HYDROCHLORIDE/1.6100 (estimate) |
| Physical Description | Chlorothen is a colorless liquid. (NTP, 1992) |
| Other Experimental Properties | Crystalsfreely sol in waterMP: 106 to 108 °C /Hydrochloride/WHITE, CRYSTALLINE POWDERUSUALLY HAVING FAINT ODORSOLN ACID TO LITMUS /CITRATE/ |
| 밀도 | 1.2682 (rough estimate) |
| pKa(산도 계수) | pKa 8.4 (Uncertain) |
| 용해도 | 2.012g/L(37.5ºC) |
| EPA | Chlorothen (148-65-2) |
안전 및 규제
| 화재 위험 | Flash point data for this compound are not available, but it is probably combustible. (NTP, 1992) |
|---|---|
| 건강 유해성 | SYMPTOMS: Symptoms include nausea, vomiting, headache, dizziness, central nervous system depression followed by hyperactivity, gastrointestinal effects, hallucinations, convulsions and coma. |
| FDA 요건 | Warning and caution statements for chlorothen citrate preparations are required by regulations.Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended21 U.S.C. 321-392). |
| 반응성 그룹 | Amines, Phosphines, and Pyridines |
| Reactivity Profile | A base. An organosulfide and an amine. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. |
| Air and Water Reactions | Slightly water soluble (NTP, 1992). |
| 소화 | Fires involving this material should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| 응급 처치 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
용도
일반 설명
Colorless liquid.