Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3,4-디클로로나이트로벤젠
3,4-디클로로나이트로벤젠 · 3,4-디클로로니트로벤젠 · 1,2-DICHLORO-4-NITROBENZENE · 3,4-DCNB · 3,4-DICHLORO-1-NITROBENZENE · ai3-03268(usda) · 3,4-Dichloronitroben · 3,4-dichlornitrobenzen
식별자 및 물리적 특성
| CAS No. | 99-54-7 |
|---|---|
| 분자식 | C6H3Cl2NO2 |
| 평균 분자량 | 192 g/mol |
| 단동위원소 질량 | 190.9540837 g/mol |
| SMILES | O=[N+]([O-])c1ccc(Cl)c(Cl)c1 |
| InChIKey | NTBYINQTYWZXLH-UHFFFAOYSA-N |
| PubChem CID | 7443 |
| ChEMBL | CHEMBL167468 |
| EC No. | 202-764-2 |
| DTXSID | DTXSID8024999 |
| 현지명 | 3,4-디클로로나이트로벤젠 |
화학 및 물리적 성질
| XLogP | 3.1 |
|---|---|
| 극성 표면적 | 45.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 159 |
| 물질 분류 | Nitrogen Compounds -> Nitros, Aromatic |
| SpringerMaterials Properties | Boiling point |
| LogP(분배 계수) | log Kow = 3.12 |
| 밀도 | 1.4558 at 167 °F (NTP, 1992) - Denser than waterwill sink1.4558 at 75 °C/4 °CDensity (at 15 °C): 1.56 g/cm³1.48 g/cm3 (55℃) |
| Color/Form | Needles from alcoholSOLID |
| 용해도 | less than 0.1 mg/mL at 74.3 °F (NTP, 1992)Soluble in ether, alcoholslightly soluble in carbon tetrachlorideIn water, 121 mg/L at 20 °CSolubility in water: none0.151g/L |
| 인화점 | 255 °F (NTP, 1992)124 °C |
| 끓는 점 | 491 to 493 °F at 760 mmHg (NTP, 1992)255-256 °C255 °C255-256 °C(lit.) |
| 녹는점 | 109 °F (NTP, 1992)43 °CHas both a stable and labile form. The stable alpha-form has a melting point of 42-43 °C and beta-form is a liquid which changes to the alpha-form at 15 °C39-41 °C39-41 °C(lit.) |
| 증기 밀도 | 6.63 (NTP, 1992) - Heavier than airwill sink (Relative to Air)Relative vapor density (air = 1): 6.6 |
| 증기압 | 0.01 [mmHg]1.03X10-2 mm Hg at 25 °CVapor pressure, Pa at 25 °C: 20.01 hPa (20 °C) |
| 헨리 상수 | Henry's Law constant = 8.07X10-6 amt-cu m/mol at 25 °C1.2×100 mol/(m3Pa) at 25℃, Altschuh et al. (1999) |
| 굴절률 | 1.5929 (estimate) |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 결정질 덩어리 |
| 색상 | 노란색에서 갈색으로 |
| 용해도 | 151mg/L(20℃) |
| BRN | 1818163 |
| 안정성 | 안정적인. 강한 산화제, 강한 염기와 호환되지 않습니다. |
| InChI | 1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H |
| InChIKey | NTBYINQTYWZXLH-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(Cl)c(Cl)c1 |
| NIST | Benzene, 1,2-dichloro-4-nitro-(99-54-7) |
| EPA | 3,4-Dichloronitrobenzene (99-54-7) |
화학적 성질
colourless to yellow crystals or beige powder
안전 및 규제
| GHS 분류 | WarningH302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.DangerH302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | Chemical: Benzene, 1,2-dichloro-4-nitro-TP - indicates a substance that is the subject of a proposed TSCA section 4 test rule.Status: Active Update: 20-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/121461,2-Dichloro-4-nitrobenzene: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Benzene, 1,2-dichloro-4-nitro-: Human health tier II assessment |
| 운송 라벨(DOT) | Poison |
| 화재 위험 | This chemical is combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air. |
| 화재 가능성 | Fire risk by spontaneous reaction. |
| 건강 유해성 | SYMPTOMS: Symptoms of exposure to this compound include eye, skin, and mucous membrane irritationheadachedrowsinessand unsteadiness. Chronic symptoms include liver damage. |
| 유해성 요약 | A skin and eye irritantMay cause effects on the blood[ICSC] May cause liver damage[CAMEO] Causes methemoglobinemia in high-dose animals experimentsMethemoglobinemia also reported in exposed workersDermal LD50 (rats) >2000 mg/kgOral LDLo (rabbits) = 950 mg/kg[HSDB] An eye irritantCan be absorbed through skinMay cause skin sensitization |
용도
일반 설명
Colorless crystals or light beige solid.
제조 및 합성 방법
생산 방법
Nitration of 1,2-dichlorobenzene with mixed acid at 35 – 60 ℃ results in a mixture of 3-nitro (10 %) and 4-nitro (90 %) isomers, which are separated by crystallization. A more expensive process (two stages from chlorobenzene) is based on chlorination of molten 4-chloronitrobenzene (90 – 100 ℃) by a process similar to that used for 3- chloronitrobenzene production. Chlorination has the advantage of giving a pure product, but it cannot be used if the isomeric 1,2-dichloro-3-nitrobenzene is also required.