Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-페닐아세토아세토니트릴
2-페닐아세토아세토니트릴 · alpha-phenylacetoacetonitrile · α-Acetylphenylacetonitrile · 3-Oxo-2-phenylbutanenitrile · ALPHA-ACETYLPHENYLACETONITRILE · 2-Phenyl-3-oxobutanenitrile · 3-OXO-2-PHENYLBUTYRONITRILE · A-ACETYL BENZENEACETONITRIDE
식별자 및 물리적 특성
| CAS No. | 4468-48-8 |
|---|---|
| 분자식 | C10H9NO |
| 평균 분자량 | 159.18 g/mol |
| 단동위원소 질량 | 159.06841391 g/mol |
| SMILES | CC(=O)C(C#N)c1ccccc1 |
| InChIKey | KHNWFTMUBKJWRZ-UHFFFAOYSA-N |
| PubChem CID | 20547 |
| EC No. | 224-737-4 |
| DTXSID | DTXSID70863402 |
| 현지명 | 2-페닐아세토아세토니트릴 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 40.9 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 207 |
| 녹는점 | 92-94 °C(lit.) |
| 끓는 점 | 284.68°C (rough estimate) |
| 밀도 | 1.1202 (rough estimate) |
| 굴절률 | 1.5460 (estimate) |
| 저장 조건 | -20°C Freezer |
| 용해도 | DMF: 30 mg/mlDMF:PBS (pH 7.2)(1:7): 0.12 mg/mlDMSO: 25 mg/mlEthanol: 15 mg/ml |
| 물리적 상태 | 결정성 고체 |
| 색상 | EtOH(aq) 또는 EtOAc/pet 에서 결정화 |
| EPA | Benzeneacetonitrile, .alpha.-acetyl- (4468-48-8) |
화학적 성질
Light Yellow Solid
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | List I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02) |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AL7708000 |
| 운송 번호(UN) | UN 3439 6.1/PG 3 |
| 독성 | LD50 ipr-mus: 200 mg/kg NTIS** AD277-689 |
| 관세 코드 | 2926907090 |
| 위험 문구(R) | 20/21/22-36/37/38 |
용도
용도
2-Phenylacetoacetonitrile is an analytical reference standard categorized as a precursor in the synthesis of amphetamines.This product is intended for research and forensic applications.