6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile

HCID 2736728

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 148901-53-5
標準SMILES: CN(C)c1ccc(C=O)c(F)c1C#N
InChIKey: ZGQREXNGDAXSQI-UHFFFAOYSA-N
分子式: C10H9FN2O
平均分子量: 192.19 g/mol
単同位体質量: 192.06989113

名称と識別子

優先名称: 6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile
IUPAC: 6-(dimethylamino)-2-fluoro-3-formylbenzonitrile
英語名: 3-Cyano-4-dimethylamino-2-fluorobenzaldehyde
分子式: C10H9FN2O
分子量: 192.19

名称と別名

148901-53-56-(dimethylamino)-2-fluoro-3-formylbenzonitrileDTXSID70371557RefChem:306794DTXCID403225913-Cyano-4-dimethylamino-2-fluorobenzaldehyde3-Cyano-4-(dimethylamino)-2-fluorobenzaldehydeMFCD00052668Benzonitrile, 6-(dimethylamino)-2-fluoro-3-formyl-6-(Dimethylamino)-2-Fluoro-3-Formyl-Benzonitrile6-(dimethylamino)-2-fluoro-3-formylbenzenecarbonitrileSCHEMBL1591771

名称をさらに表示

1809503-Cyano-4-(dimethylamino)-2-fluorobenzaldehyde97%3-Cyano-4-(dimethylamino)-2-fluorobenzaldehyde 97%6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile 97%6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile, 95+%3-Cyano-4-(dimethylamino)-2-fluorobenzaldehyde, 2-Cyano-N,N-dimethyl-3-fluoro-4-formylaniline

ZGQREXNGDAXSQI-UHFFFAOYSA-NSBB064632STL352083AKOS006228637PS-8330DB-042958ST510414486-dimethylamino-2-fluoro-3-formylbenzonitrile

データベース識別子

CAS: 148901-53-5
PubChem CID: 2736728
DTXSID: DTXSID70371557
EC Number: 670-850-0
Nikkaji: J545.376C

物性

構造計算による物性

XLogP: 1.3
極性表面積: 44.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 258

物理化学的性質

融点: 122 · 122-124°C
沸点: 309 · 309.0±42.0 °C(Predicted)
比重(密度): 1.22 · 1.22±0.1 g/cm3(Predicted)
酸解離定数(Pka): -1.37 · -1.37±0.40(Predicted)
CAS データベース: 148901 · 148901-53-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.