Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Methylbenzonitrile
CNT · 2-METHYLBENZONITRILE · 2-TOLUNITRILE · benzonitrile,2-methyl- · unitriL · o-Tolunitril · O-TOLUNITRILE · o-Tolylnitrile
식별자 및 물리적 특성
| CAS No. | 25550-22-5 |
|---|---|
| 분자식 | C8H7N |
| 평균 분자량 | 117.15 g/mol |
| 단동위원소 질량 | 117.05784922 g/mol |
| SMILES | Cc1ccccc1C#N |
| InChIKey | NWPNXBQSRGKSJB-UHFFFAOYSA-N |
| PubChem CID | 10721 |
| ChEMBL | CHEMBL1361840 |
| EC No. | 208-451-7 |
| DTXSID | DTXSID6022050 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 23.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 131 |
| 물질 분류 | Nitrogen Compounds -> Nitriles |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 밀도 | 0.9955 at 68 °F (NTP, 1992) - Less dense than waterwill float0.989 g/mL at 25 °C(lit.) |
| 용해도 | less than 1 mg/mL at 63 °F (NTP, 1992)클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 인화점 | 184 °F (NTP, 1992) |
| 끓는 점 | 401 °F at 760 mmHg (NTP, 1992)205 °C(lit.) |
| 녹는점 | 7.7 °F (NTP, 1992)-13 °C |
| Physical Description | O-tolunitrile is a light blue clear liquid. (NTP, 1992)[Merck Index] Colorless liquid with an almond-like odor[Alfa Aesar MSDS] |
| 굴절률 | n20/D 1.5279(lit.) |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 무색투명~미황색 |
| pH | 7 (H2O, 20℃) |
| 폭발한계 | 1.1-6.7%(V) |
| 용해도 | 17&C에서 <0.1g/100mL |
| Merck | 14,9537 |
| BRN | 1857417 |
| 헨리 상수 | 7.6×10-1 mol/(m3Pa) at 25℃, Schüürmann (2000) |
| 유전율 | 18.5 |
| InChI | 1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3 |
| InChIKey | NWPNXBQSRGKSJB-UHFFFAOYSA-N |
| SMILES | Cc1ccccc1C#N |
| NIST | Benzonitrile, 2-methyl-(529-19-1) |
| EPA | o-Tolunitrile (529-19-1) |
화학적 성질
clear colorless to slightly yellow liquid
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 149 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Benzonitrile, 2-methyl-2-Tolunitrile: Does not have an individual approval but may be used under an appropriate group standard |
| 운송 라벨(DOT) | Corrosive |
| 화재 위험 | This chemical is combustible. (NTP, 1992) |
| 건강 유해성 | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| 유해성 요약 | Causes spastic paralysis and convulsions in subcutaneous lethal-dose studies of rabbits[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See m-Tolunitrile. |
| 반응성 그룹 | Nitriles |
| Reactivity Profile | Nitriles, such as O-TOLUNITRILE, may polymerize in the presence of metals and some metal compounds. They are incompatible with acidsmixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 소화 | Fires involving this compound can be controlled using 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. |
| 비화재 누출 대응 | SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Isolation and Evacuation | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | XV0600000 |
| 운송 번호(UN) | 3276 |
| 관세 코드 | 29269095 |
| 위험 문구(R) | 38-52/53-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 61-37-36-26-24/25 |
| 위험 등급 | Aquatic Chronic 3Skin Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
o-Tolyl Cyanide, is a versatile intermediate, used in the synthesis of various pharmaceutical and biologically active compounds. It can be used in the preparation of highly efficient triarylene conjugated dyes for sensitized solar cells
일반 설명
Light blue clear liquid.