uspto-grants-2008_09 · 10.6084/m9.figshare.5104873.v1 · US07423067B2
查看
IDENTITY
结构与身份
- 标准SMILES
- CC(=O)C(C#N)c1ccccc1
- InChIKey
- KHNWFTMUBKJWRZ-UHFFFAOYSA-N
- 分子式
- C10H9NO
- 平均分子量
- 159.18 g/mol
- 单同位素质量
- 159.06841391
COMPUTED
结构计算性质
- XLogP
- 1.5
- 极性表面积
- 40.9 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 2
- 重原子
- 12
- 形式电荷
- 0
- 复杂度
- 207
GHS
GHS分类
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.
HAZARDS
危害信息
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 Categories
Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
REGULATORY
法规信息
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)
USES
用途与制造
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 Information
Benzeneacetonitrile, .alpha.-acetyl-: INACTIVE
ALIASES
名称与别名
alpha-PhenylacetoacetonitrileRefChem:1110722-Phenylacetoacetonitrile4468-48-83-Oxo-2-phenylbutanenitrilealpha-AcetylphenylacetonitrileAcetonitrile, phenylacetoUSAF PE-1Acetoacetonitrile, 2-phenyl-a-acetylphenylacetonitrile1-Cyano-1-phenyl-2-propanoneBenzeneacetonitrile, alpha-acetyl-120065-76-12-Acetyl-2-phenylacetonitrileNSC 25183ACETONITRILE, 2-ACETYL-2-PHENYL-Benzeneacetonitrile, .alpha.-acetyl-NSC 11777NSC 55206.alpha.-Phenylacetoacetonitrile
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看
Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
查看
uspto-grants-2008_03 · 10.6084/m9.figshare.5104873.v1 · US07348456B2
查看
uspto-grants-2010_02 · 10.6084/m9.figshare.5104873.v1 · US07667053B2
查看
uspto-grants-2009_03 · 10.6084/m9.figshare.5104873.v1 · US07501412B2
查看
uspto-grants-2009_08 · 10.6084/m9.figshare.5104873.v1 · US07576239B2
查看
uspto-grants-2009_04 · 10.6084/m9.figshare.5104873.v1 · US07517878B2
查看