2-Aminobenzonitrile
ANTHRANILONITRILE · Aminobenzonitrile · 2-CYANOANILINE · Benzonitrile, 2-amino- · ANTHRANILIC ACID NITRILE · AKOS 91125 · 2-CYANANILINE · O-CYANOANILINE
식별자 및 물리적 특성
| CAS No. | 1885-29-6 |
|---|---|
| 분자식 | C7H6N2 |
| 평균 분자량 | 118.14 g/mol |
| 단동위원소 질량 | 118.0530982 g/mol |
| SMILES | N#Cc1ccccc1N |
| InChIKey | HLCPWBZNUKCSBN-UHFFFAOYSA-N |
| PubChem CID | 72913 |
| ChEMBL | CHEMBL3561681 |
| EC No. | 217-549-9 |
| DTXSID | DTXSID9051824 |
화학 및 물리적 성질
| XLogP | 1.4 |
|---|---|
| 극성 표면적 | 49.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 133 |
| 녹는점 | 45-48 °C (lit.) |
| 끓는 점 | 267-268 °C (lit.) |
| 밀도 | 1.11 g/cm3 (50℃) |
| 굴절률 | 1.5500 (estimate) |
| 인화점 | >230 °F |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| 용해도 | 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 플레이크 크리스탈 |
| pKa(산도 계수) | 0.77(at 25℃) |
| 색상 | 노란색에서 베이지색 갈색 |
| 용해도 | 불용성 |
| BRN | 907187 |
| InChI | 1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2 |
| InChIKey | HLCPWBZNUKCSBN-UHFFFAOYSA-N |
| SMILES | Nc1ccccc1C#N |
| LogP(분배 계수) | 0.901 |
| NIST | Benzonitrile, 2-amino-(1885-29-6) |
| EPA | Benzonitrile, 2-amino- (1885-29-6) |
화학적 성질
It is a chemically stable yellow solid that readily forms salts when it encounters acid. It can be oxidized to nitrogen oxide by oxidants but has certain toxicity. The substance is easily soluble in common organic solvents but hardly soluble in low-polarity solvents, and it is insoluble in water.
안전 및 규제
| 수질 위해 등급(WGK) | 2 |
|---|---|
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | CB4575000 |
| 운송 번호(UN) | 3276 |
| 독성 | LD50 ivn-mus: 180 mg/kg CSLNX* NX#00381 |
| 관세 코드 | 29269095 |
| 위험 문구(R) | 20/21/22-36/37/38-43 |
| 위험 표시 | Xn,T,Xi |
| 안전 문구(S) | 26-36/37-36 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| 저장 분류 | 13 - Non Combustible Solids |
용도
용도
2-Aminobenzonitrile is used for induction of nitrilase activity in Arthrobacter and for radioprotective agent.
제조 및 합성 방법
제조 방법
Synthesis of 2-Aminobenzonitrile: 2-Aminobenzamide was dehydrated to 2-aminobenzonitrile without protection of the amino group in the presence of phenylphosphonyl dichloride and pyridine. The highest yield of 96% was obtained using reagent 2d, while reagents 2a-c yielded less than 60%.The reagents used for the reaction included phosphoryl chloride (2a), phenyl phosphoryl dichloride (2b), 4-chlorophenyl phosphoryl dichloride (2c), and phenylphosphonic dichloride (2d) in pyridine.synthesis of aminobenzonitrile by dehydration of aminobenzamide using phenylphosphonic dichloride in pyridine