3-シクロプロピルメトキシ-4-ジフルオロメトキシ安息香酸

3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid

HCID 2394006

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 162401-62-9
標準SMILES: O=C(O)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: IGFDIFLMMLWKKY-UHFFFAOYSA-N
分子式: C12H12F2O4
平均分子量: 258.22 g/mol
単同位体質量: 258.0703653

名称と識別子

優先名称: 3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid
IUPAC: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid
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安息香酸
英語名: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid
分子式: C12H12F2O4
分子量: 258.22

名称と別名

162401-62-93-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid3-CYCLOPROPYLMETHOXY-4-DIFLUOROMETHOXYBENZOIC ACIDDTXSID30368468RefChem:494787DTXCID80319506605-288-73-Cyclopropylmethoxy-4-difluoromethoxy-benzoic acidMFCD04621687Benzoic acid, 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-C12H12F2O4Roflumilast intermediate B

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安息香酸3-(シクロプロピルメトキシ)-4-(ジフルオロメトキシ)安息香酸RofluMRoflumilast Impurity JRoflumilast Impurity 33Roflumilast Acid ImpurityRofluMilast InterMediate IIAcid Impurity of RoflumilastRoflumilast USP Related Compound D

CS-W005379SY0426253-Cyclopropylmethoxy-4-difluoromethoxybenzoic-d4AcidRoflumilast Related Compound D3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid; 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic Acid; Roflumilast Related Compound DBCP07140FT-0660843V6P7ZR83TR

データベース識別子

CAS: 162401-62-9
PubChem CID: 2394006
DTXSID: DTXSID30368468
UNII: V6P7ZR83TR
EC Number: 605-288-7
Nikkaji: J3.139.855J

物性

構造計算による物性

XLogP: 3.3
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 6
重原子数: 18
形式電荷: 0
複雑度: 294

物理化学的性質

融点: 118 · 118-120℃
沸点: 356.4 · 356.4±37.0 °C(Predicted)
比重(密度): 1.355 · 1.355±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 3.87 · 3.87±0.10(Predicted)
色: ホワイトからオフホワイト
InChI: InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)
InChIKey: IGFDIFLMMLWKKY-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC(F)F)C(OCC2CC2)=C1
CAS データベース: 162401 · 162401-62-9

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 6 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 (14.3%)

安全データ

wgk: WGK 3
ridadr: 2811
hs_code: 2918999090
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects