기본 정보
- 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
120065-76-12-Acetyl-2-phenylacetonitrileNSC 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
GHS 분류
GHS Classification
Warning
H302 (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 exposure; Respiratory 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.
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%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
규제 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)
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.
상·하류 제품 정보
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