Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3,4-디클로로페놀
3,4-디클로로페놀 · Phenol, 3,4-dichloro- · 3,4-DCP · 3.4-Dichloroph · 3,4-Chlorophenol · 3,4-DICHLORPHENOL · 3,4-DICHLOROPHENOL · 4,5-Dichlorophenol
식별자 및 물리적 특성
| CAS No. | 95-77-2 |
|---|---|
| 분자식 | C6H4Cl2O |
| 평균 분자량 | 163 g/mol |
| 단동위원소 질량 | 161.96392011 g/mol |
| SMILES | Oc1ccc(Cl)c(Cl)c1 |
| InChIKey | WDNBURPWRNALGP-UHFFFAOYSA-N |
| PubChem CID | 7258 |
| ChEMBL | CHEMBL1549385 |
| ChEBI | CHEBI:34323 |
| EC No. | 202-450-5 |
| DTXSID | DTXSID7025005 |
| 현지명 | 3,4-디클로로페놀 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 97.1 |
| 물질 분류 | Other Classes -> Chlorophenols |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP(분배 계수) | log Kow = 3.33 |
| 맛 | Taste threshold in water: 0.3 ug/l |
| Color/Form | Needles from benzene-petroleum ether |
| 용해도 | less than 1 mg/mL at 68 °F (NTP, 1992)Very soluble in ethanol, ethyl ethersoluble in benzene, petroleum etherIn water, 9,260 mg/L at 25 °C9260mg/l(실험적) |
| 끓는 점 | 488.3 °F at 767 mmHg (NTP, 1992)253 °C145-146 °C(lit.) |
| Decomposition | When heated to decomposition it emits toxic vapors of /hydrogen chloride/. |
| 녹는점 | 151 to 154 °F (NTP, 1992)68 °C65-67 °C(lit.) |
| 후각 역치 | In water: 100 ug/l |
| 증기압 | 0.01 [mmHg] |
| Physical Description | 3,4-dichlorophenol appears as needles (from benzene, petroleum ether) or light brown and yellow crystals. Odor threshold 100 micrograms/liter. Taste threshold 0.3 micrograms/liter in water. (NTP, 1992)Solid[HSDB] Yellow solid[MSDSonline] |
| 밀도 | 1.3446 (rough estimate) |
| 굴절률 | 1.4430 (estimate) |
| 인화점 | 252-255°C |
| 저장 조건 | 0-6°C |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | pK1:8.630 (25°C) |
| 색상 | 흰색에서 갈색을 띤다 |
| 용해도 | 20°C에서 <0.1g/100mL |
| BRN | 1907693 |
| 헨리 상수 | 2.1×101 mol/(m3Pa) at 25℃, HSDB (2015) |
| 안정성 | 안정적인. 타기 쉬운. 산화제, 산 염화물, 산 무수물과 호환되지 않습니다. |
| InChI | 1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H |
| InChIKey | WDNBURPWRNALGP-UHFFFAOYSA-N |
| SMILES | Oc1ccc(Cl)c(Cl)c1 |
| NIST | Phenol, 3,4-dichloro-(95-77-2) |
| EPA | 3,4-Dichlorophenol (95-77-2) |
화학적 성질
light yellow to brown crystals
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.8% (1 of 56) of reports.DangerH302 (89.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 56 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | T - indicates a substance that is the subject of a final TSCA section 4 test rule.3,4-Dichlorophenol: Does not have an individual approval but may be used under an appropriate group standard |
| 운송 라벨(DOT) | Poison |
| 화재 위험 | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| 건강 유해성 | SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract. Prolonged contact can cause damage to the eyes, severe irritation and burns. Exposure to this class of compounds may cause profuse sweating, intense thirst, abdominal pain, nausea, vomiting, diarrhea, cyanosis from methemoglobinemia, hyperactivity, stupor, blood pressure fall, hyperpnea, hemolysis, convulsions, collapse, coma and pulmonary edema followed by pneumonia. If death from respiratory failure is not immediate, jaundice and oliguria or anuria may occur. Other symptoms of exposure to this class of compounds may include headache, dizziness, rapid and difficult breathing, weakness, severe burns and internal damage. Chronic exposure may result in digestive disturbances, nervous disorders, skin eruptions and liver and kidney damage. Skin contact with this type of compound may result in softening and whitening of the skin, followed by the development of painful burns. Prolonged contact may lead to dermatitis. Local contact may also result in painless blanching or erythema and corrosion of the skin. Skin sensitivity reactions occur occasionally. |
| 유해성 요약 | Adverse effects may include skin burns, methemoglobinemia, liver injury, kidney injury, and convulsions[CAMEO] An irritantEffects in high-dose animal studies include convulsions[MSDSonline] See CHLOROPHENOLS. |
용도
용도
3,4-Dichlorophenol (3,4-DCP) is used in the synthesis of (Z)-5-arylmethylidene rhodanines as anti-methicillin-resistant Staphylococcus aureus (MRSA) agent. It can also be used in the preparation of 2-(3,4-dichlorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide for the treatment of inflammatory pain.
일반 설명
Needles (from benzene, petroleum ether) or light brown and yellow crystals. Odor threshold 100 μg/L. Taste threshold 0.3 μg/L in water.