HCID11073883

(2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile

C7H9ClN2O172.61 g/molCAS 207557-35-5

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IDENTITY

结构与身份

标准SMILES: N#C[C@@H]1CCCN1C(=O)CCl
InChIKey: YCWRPKBYQZOLCD-LURJTMIESA-N
分子式: C7H9ClN2O
平均分子量: 172.61 g/mol
单同位素质量: 172.0403406

COMPUTED

结构计算性质

已同步

XLogP: 0.7
极性表面积: 44.1 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 1
重原子: 11
形式电荷: 0
复杂度: 208

GHS

GHS分类

来源：PubChem

GHS Classification

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (85.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 2 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

来源：PubChem

Regulatory Information

Status: Active Update: 11-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23399

Hazard Classes and Categories

Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (85.7%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

REGULATORY

法规信息

来源：PubChem

Regulatory Information

Status: Active Update: 11-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23399

ALIASES

名称与别名

共 40 条

(S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile(2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrileRefChem:397777807-388-8207557-35-5(2S)-1-(Chloroacetyl)-2-pyrrolidinecarbonitrile(S)-1-(2-Chloroacetyl)-pyrrolidine-2-carbonitrileMFCD086899022-Pyrrolidinecarbonitrile, 1-(2-chloroacetyl)-, (2S)-(S)-1-(2-Chloro-acetyl)-pyrrolidine-2-carbonitrile(2S)-1-(2-Chloroacetyl)-2-9-pyrrolidinecarbonitrile(2S)-1-(chloroacetyl)pyrrolidine-2-carbonitrileVildagliptin Impurity 112-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-, (2S)-Vildagliptin Impurity H(S)-1-(Chloroacetyl)-2-pyrrolidinecarbonitrileVildagliptin Intermediate IISCHEMBL605418DTXSID00454201YCWRPKBYQZOLCD-LURJTMIESA-N

REACTIONS