3-(シクロプロピルメトキシ)-4-(ジフルオロメトキシ)ベンズアルデヒド

3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde

HCID 18973698CAS 151103-09-2

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: AHVVCELVGCPYGI-UHFFFAOYSA-N
分子式: C12H12F2O3
平均分子量: 242.22 g/mol
単同位体質量: 242.07545068

名称と識別子

優先名称: 3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde
IUPAC: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde
現地名: 3-(シクロプロピルメトキシ)-4-(ジフルオロメトキシ)ベンズアルデヒド
英語名: 4-(Difluoromethoxy)-3-(cyclopropylmethoxy)-benzaldehyde
分子式: C12H12F2O3
分子量: 242.22

名称と別名

151103-09-23-(cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehydeDTXSID10597012RefChem:92603DTXCID50547773864-864-84-(DIFLUOROMETHOXY)-3-(CYCLOPROPYLMETHOXY)BENZALDEHYDE4-(Difluoromethoxy)-3-(cyclopropylmethoxy)-benzaldehydeMFCD07779381Benzaldehyde, 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-Roflumilast intermediate A3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzaldehyde

名称をさらに表示

3-(シクロプロピルメトキシ)-4-(ジフルオロメトキシ)ベンズアルデヒドRoflumilast Impurity 32Intermediate Of RoflumilastBenzaldehyde, 3-(cyclopropylMethoxy)-4ROFLUMILAST INTERMEDIATE CAS 151103-09-24-(DIFLUOROMETHOXY)-3-(CYCLOPROPYLMETHOX...3-CyclopropylMethoxy-4-isopropoxy-benzaldehyde

3-cyclopropylmethoxy-4-difluoromethoxybenzaldehydeRofluMilast interMediateYK7NPN7JDRRofluMilast InterMediate ISCHEMBL832611SCHEMBL4552813SCHEMBL29723415AKOS015891175

データベース識別子

CAS: 151103-09-2
PubChem CID: 18973698
DTXSID: DTXSID10597012
UNII: YK7NPN7JDR
EC Number: 864-864-8
Nikkaji: J3.209.871A

物性

構造計算による物性

XLogP: 3
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 6
重原子数: 17
形式電荷: 0
複雑度: 256

物理化学的性質

沸点: 331.3 · 331.3±37.0 °C(Predicted)
比重(密度): 1.277 · 1.277±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C12H12F2O3/c13-12(14)17-10-4-3-9(6-15)5-11(10)16-7-8-1-2-8/h3-6,8,12H,1-2,7H2
InChIKey: AHVVCELVGCPYGI-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OC(F)F)C(OCC2CC2)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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.