3-シアノベンジルアミン

Benzonitrile, 3-(aminomethyl)-

HCID 457594CAS 10406-24-3

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1cccc(CN)c1
InChIKey: XFKPORAVEUOIRF-UHFFFAOYSA-N
分子式: C8H8N2
平均分子量: 132.16 g/mol
単同位体質量: 132.06874826

名称と識別子

優先名称: Benzonitrile, 3-(aminomethyl)-
IUPAC: 3-(aminomethyl)benzonitrile
現地名: 3-シアノベンジルアミン
英語名: 3-Cyanobenzylamine
分子式: C8H8N2
分子量: 132.16

名称と別名

10406-24-3Benzonitrile, 3-(aminomethyl)-DTXSID80146233RefChem:566210DTXCID10687243-(aminomethyl)benzonitrile3-CYANOBENZYLAMINE3-Aminomethyl-benzonitrileMFCD06797832m-Cyanobenzylamine3-(Aminomethyl)-benzonitrileSCHEMBL580840

名称をさらに表示

3-シアノベンジルアミン3-(アミノメチル)ベンゾニトリルAKOS BB-9335α-AMino-M-tolunitrile1-AMinoMethyl-3-cyanobenzene

CHEMBL11781603-(aminomethyl)benzenecarbonitrile3-Aminomethylbenzonitrile3-(aminomethyl) benzonitrileSCHEMBL7053510SCHEMBL15251732SCHEMBL27518612SCHEMBL27984373

データベース識別子

CAS: 10406-24-3
PubChem CID: 457594
DTXSID: DTXSID80146233
ChEMBL: CHEMBL1178160
EC Number: 688-514-7
Nikkaji: J2.090.376G

物性

構造計算による物性

XLogP: 0.6
極性表面積: 49.8 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 145

物理化学的性質

融点: 102 · 102-103 °C
沸点: 115 °C · 115 °C(Press: 1 Torr)
比重(密度): 1.1 · 1.10±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: liquid
酸解離定数(Pka): 8.56 · 8.56±0.10(Predicted)
色: Colourless

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, 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.