1-Benzylpyrrolidine-3-carbonitrile

HCID 4674579CAS 10603-52-8

基本情報

標準SMILES: N#CC1CCN(Cc2ccccc2)C1
InChIKey: RYCQUUNQHVAFSM-UHFFFAOYSA-N
分子式: C12H14N2
平均分子量: 186.25 g/mol
単同位体質量: 186.11569845

名称と識別子

優先名称: 1-Benzylpyrrolidine-3-carbonitrile
IUPAC: 1-benzylpyrrolidine-3-carbonitrile
英語名: 1-Benzyl-pyrrolidine-3-carbonitrile
分子式: C12H14N2
分子量: 186.25

名称と別名

1-benzylpyrrolidine-3-carbonitrile10603-52-8DTXSID60405451RefChem:228184DTXCID70356304676-149-61-Benzyl-pyrrolidine-3-carbonitrile1-benzyl-3-cyano-pyrrolidineMFCD056627801-Benzyl-3-cyanopyrrolidine3-pyrrolidinecarbonitrile, 1-(phenylmethyl)-SCHEMBL607250

名称をさらに表示

1-BENZYL-PYRROLIDINE-3-CARBONITRILE ISO 9001：2015 REACH

CHEMBL4549555RYCQUUNQHVAFSM-UHFFFAOYSA-N1-benzyl-3-pyrrolidinecarbonitrileKAA60352AKOS009459637AB92139CS-W016891SB44986

データベース識別子

CAS: 10603-52-8
PubChem CID: 4674579
DTXSID: DTXSID60405451
ChEMBL: CHEMBL4549555
EC Number: 676-149-6
Nikkaji: J2.367.992B

物性

構造計算による物性

XLogP: 1.6
極性表面積: 27 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 222

物理化学的性質

沸点: 120 °C · 120 °C(Press: 0.4 Torr)
比重(密度): 1.08 · 1.08±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 7.26 · 7.26±0.40(Predicted)
外見: solid
InChI: 1S/C12H14N2/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2
InChIKey: RYCQUUNQHVAFSM-UHFFFAOYSA-N
SMILES: N#CC1CCN(C1)Cc2ccccc2
CAS データベース: 10603 · 10603-52-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)

安全データ

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933998090
risk_code: 36
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects