4-(1H-1,2,4-トリアゾール-1-イルメチル)ベンゾニトリル

4-(1,2,4-Triazol-1-ylmethyl)benzonitrile

HCID 7537616

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 112809-25-3
標準SMILES: N#Cc1ccc(Cn2cncn2)cc1
InChIKey: HQLYWHSJALKYOV-UHFFFAOYSA-N
分子式: C10H8N4
平均分子量: 184.2 g/mol
単同位体質量: 184.07489627

名称と識別子

優先名称: 4-(1,2,4-Triazol-1-ylmethyl)benzonitrile
IUPAC: 4-(1,2,4-triazol-1-ylmethyl)benzonitrile
現地名: 4-(1H-1,2,4-トリアゾール-1-イルメチル)ベンゾニトリル
英語名: 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile
分子式: C10H8N4
分子量: 184.2

名称と別名

4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile4-(1,2,4-triazol-1-ylmethyl)benzonitrileRefChem:510120601-203-2112809-25-34-((1H-1,2,4-triazol-1-yl)methyl)benzonitrileLetrozole Impurity C4-(1H-1,2,4-Triazolylmethyl)benzonitrile1-(4-cyanobenzyl)-1,2,4-triazoleMFCD073680164-[(1h-1,2,4-triazol-1-yl)methyl]benzonitrileBenzonitrile, 4-(1H-1,2,4-triazol-1-ylmethyl)-

名称をさらに表示

4-(1H-1,2,4-トリアゾール-1-イルメチル)ベンゾニトリル4-[(1H-1,2,4-トリアゾール-1-イル)メチル]ベンゾニトリルDK7421Letrozole Impurity 4Letrozole EP Impurity CINTERMEDIATE OF LETROZOLE4-1-(1,2,4-Triazolyl)-methyl-benzonitril4-(1,2,4-triazol-3-ylMethyl)benzonitrile4-[1,2,4]Triazol-1-ylmethyl-benzonitrile

4-[(1,2,4-triazol-1-yl)methyl]benzonitrileCHEMBL18250204-(1,2,4-triazolylmethyl)benzenecarbonitrileBPS74SKX8K4-[1-(1,2,4-triazolyl)methyl]-benzontrileorb3029583SCHEMBL2285580PDK0028

データベース識別子

CAS: 112809-25-3
PubChem CID: 7537616
ChEMBL: CHEMBL1825020
UNII: BPS74SKX8K
EC Number: 601-203-2
Nikkaji: J3.396.392K

物性

構造計算による物性

XLogP: 0.6
極性表面積: 54.5 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 224

物理化学的性質

融点: 69 °C · 69 °C
沸点: 412.1 · 412.1±55.0 °C(Predicted)
比重(密度): 1.19 · 1.19±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 2.52 · 2.52±0.10(Predicted)
色: 白い
InChI: InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
InChIKey: HQLYWHSJALKYOV-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(CN2C=NC=N2)C=C1
CAS データベース: 112809 · 112809-25-3(CAS DataBase Reference)

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

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 2 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.