基本情報
- CAS
78573-45-2- 標準SMILES
OCCCc1cccc(C(F)(F)F)c1- InChIKey
QWXKQVIMGVVIBX-UHFFFAOYSA-N- 分子式
- C10H11F3O
- 平均分子量
- 204.19 g/mol
- 単同位体質量
- 204.07619946
名称と識別子
- 優先名称
- Benzenepropanol, 3-(trifluoromethyl)-
- IUPAC
- 3-[3-(trifluoromethyl)phenyl]propan-1-ol
- 現地名
- 3-[3-(トリフルオロメチル)フェニル]-1-プロパノール
- 英語名
- 3-(3-(Trifluoromethyl)phenyl)propan-1-ol
- 分子式
- C10H11F3O
- 分子量
- 204.19
名称と別名
3-(TRIFLUOROMETHYL)BENZENEPROPANOLBenzenepropanol, 3-(trifluoromethyl)-RefChem:563655616-635-778573-45-23-(3-(trifluoromethyl)phenyl)propan-1-ol3-[3-(trifluoromethyl)phenyl]propan-1-ol3-[3-(Trifluoromethyl)phenyl]-1-propanol3-(3'-TRIFLUOROMETHYL PHENYL) PROPANOL3-(3'-Trifluoromethylphenyl)propanolMFCD087064083-(3-Trifluoromethyl-phenyl)-propan-1-ol
名称をさらに表示
3-[3-(トリフルオロメチル)フェニル]-1-プロパノール3-(トリフルオロメチル)ベンゼンプロパノール3-[3-(トリフルオロメチル)フェニル]プロパン-1-オールCinacalcet ICinacalcet USP RC ESinacase Impurity 48Cinacalcet InterMediatesCinacalcet Intermediate 1CICALCET-ALCOHOL IMPURITYCinacalcet Alcohol ImpurityCinacalcet Related Compound ECinacalcet USP Related Compound E
3-[3-(trifluoromethyl)phenyl]propanolCHEBI:48528DTXSID10595957CS-M06193-(3-trifluoromethylphenyl)-1-propanolDS-12921EN300-137365Q27121255
データベース識別子
- CAS
78573-45-2- PubChem CID
- 18755618
- DTXSID
DTXSID10595957- ChEBI
CHEBI:48528- UNII
- 64DE6PPY3M
- EC Number
- 616-635-7
- Nikkaji
- J3.782.458E
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 3
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 167
物理化学的性質
- 沸点
- 68 · 68-71℃/0.4mm
- 比重(密度)
- 1.1 · 1.10
- 屈折率
- 1.462 to · 1.4620 to 1.4660
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- DMSO（微量）、メタノール（微量）
- 酸解離定数(Pka)
- 15.04 · 15.04±0.10(Predicted)
- 外見
- 液体
- 色
- 無色
- InChI
- InChI=1S/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2
- InChIKey
- QWXKQVIMGVVIBX-UHFFFAOYSA-N
- SMILES
- C1(CCCO)=CC=CC(C(F)(F)F)=C1
化学的性質
化学的特性Brown Oil
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There are 2 notifications provided by 3 of 4 reports by companies with hazard statement code(s).；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.
危険有害性情報
Regulatory InformationStatus: Active Update: 29-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26498
Hazard Classes and CategoriesSkin Irrit. 2 (75%)；Eye Irrit. 2 (75%)；STOT SE 3 (25%)
法規制情報
Regulatory InformationStatus: Active Update: 29-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26498
安全データ
化学と産業
応用分野
使用3-(Trifluoromethyl)benzenepropanol-d4 is an intermediate in the synthesis of Cinacalcet-d4 Hydrochloride (C441803), a labeled analogue of Cinacalcet Hydrochloride (C441800), the (R) enantiomer of Cinacalcet which is used in clinical trial in secondary hyperparathyroidism.
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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