2-페닐아세토아세토니트릴
Alpha-phenylacetoacetonitrile
기본 정보
- CAS
4468-48-8- 표준 SMILES
CC(=O)C(C#N)c1ccccc1- InChIKey
KHNWFTMUBKJWRZ-UHFFFAOYSA-N- 분자식
- C10H9NO
- 평균 분자량
- 159.18 g/mol
- 단동위원소 질량
- 159.06841391
이름 및 식별자
- 우선 이름
- Alpha-phenylacetoacetonitrile
- IUPAC
- 3-oxo-2-phenylbutanenitrile
- 현지명
- 2-페닐아세토아세토니트릴
- 영어명
- 2-Phenylacetoacetonitrile
- 분자식
- C10H9NO
- 분자량
- 159.19
이름 및 동의어
alpha-PhenylacetoacetonitrileRefChem:1110722-Phenylacetoacetonitrile4468-48-83-Oxo-2-phenylbutanenitrilealpha-AcetylphenylacetonitrileAcetonitrile, phenylacetoUSAF PE-1Acetoacetonitrile, 2-phenyl-a-acetylphenylacetonitrile1-Cyano-1-phenyl-2-propanoneBenzeneacetonitrile, alpha-acetyl-
이름 더 보기
2-페닐아세토아세토니트릴α-Acetylphenylacetonitrile2-Phenyl-3-oxobutanenitrile3-OXO-2-PHENYLBUTYRONITRILEA-ACETYL BENZENEACETONITRIDE2-OXO-1-PHENYLPROPYL CYANIDEBENZENEACETONITRILE, -ACETYL-2-acetyl-2-phenyl-acetonitril
2-Acetyl-2-phenylacetonitrile120065-76-1NSC 25183ACETONITRILE, 2-ACETYL-2-PHENYL-Benzeneacetonitrile, .alpha.-acetyl-NSC 11777NSC 55206.alpha.-Phenylacetoacetonitrile
데이터베이스 식별자
- CAS
4468-48-8- PubChem CID
- 20547
- DTXSID
DTXSID70863402- UNII
- 302PX39407
- EC Number
- 224-737-4
- Nikkaji
- J30.662B
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 40.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 207
물리화학적 성질
- 녹는점
- 92 · 92-94 °C(lit.)
- 끓는 점
- 284.68 °C · 284.68°C (rough estimate)
- 밀도
- 1.1202 · 1.1202 (rough estimate)
- 굴절률
- 1.546 · 1.5460 (estimate)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- 30 mg/ml; · DMF: 30 mg/ml; DMF:PBS (pH 7.2); (1:7): 0.12 mg/ml; DMSO: 25 mg/ml; Ethanol: 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
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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.
유해성 정보
Regulatory Information
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 CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AL7708000
- ridadr
- UN 3439 6.1/PG 3
- 독성
- LD50 ipr-mus: 200 mg/kg NTIS** AD277-689
- HS 번호
- 2926907090
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39
- 위험 등급
- IRRITANT
화학 및 산업
용도 및 제조
DEA Listed Chemicals
Alpha-phenylacetoacetonitrile and its salts, optical isomers, and salts of optical isomers (APAAN)
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)
General Manufacturing InformationBenzeneacetonitrile, .alpha.-acetyl-: INACTIVE
응용 분야
용도2-Phenylacetoacetonitrile is an analytical reference standard categorized as a precursor in the synthesis of amphetamines.This product is intended for research and forensic applications.
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