基本情報
- CAS
581813-17-4- 標準SMILES
O=C(O)c1ccc(C(F)(F)F)c(Br)c1- InChIKey
OWNPWXHFRGDHMC-UHFFFAOYSA-N- 分子式
- C8H4BrF3O2
- 平均分子量
- 269.01 g/mol
- 単同位体質量
- 267.93468
名称と識別子
- 優先名称
- 3-Bromo-4-(trifluoromethyl)benzoic acid
- IUPAC
- 3-bromo-4-(trifluoromethyl)benzoic acid
- 現地名
- 3‐ブロモ‐4‐(トリフルオロメチル)安息香酸
- 英語名
- 3-Bromo-4-(trifluoromethyl)benzoic acid
- 分子式
- C8H4BrF3O2
- 分子量
- 269.02
名称と別名
3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-4DTXSID40624946RefChem:277417DTXCID70575699807-063-0MFCD13185386Benzoic acid, 3-bromo-4-(trifluoromethyl)-3-Bromo-4-(trifluoromethyl)benzoicacidSCHEMBL18117243-BROMO-4-TRIFLUOROMETHYLBENZOIC ACIDCL8072
名称をさらに表示
3‐ブロモ‐4‐(トリフルオロメチル)安息香酸3-ブロモ-4-(トリフルオロメチル)安息香酸3-Bromo-4-(trifluoromethyl)benzoic acid 97%2-Bromo-4-carboxybenzotrifluoride, 3-Bromo-alpha,alpha,alpha-trifluoro-p-toluic acid
AKOS015919652BCP20942SCHEMBL296250813-bromo-4-trifluoromethyl-benzoic acidCS-W021859GS-3909AC-28584DA-24030
データベース識別子
- CAS
581813-17-4- PubChem CID
- 22337570
- DTXSID
DTXSID40624946- EC Number
- 807-063-0
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 1
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 229
物理化学的性質
- 沸点
- 292.8 · 292.8±40.0 °C(Predicted)
- 比重(密度)
- 1.773 · 1.773±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 酸解離定数(Pka)
- 3.3 · 3.30±0.10(Predicted)
- 外見
- fine crystalline powder
- 色
- Off white to faint lemon
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 3 reports by companies from 3 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.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
安全データ
- hs_code
- 2916399090
化学と産業
上流・下流製品情報
上流原料
サプライヤー87 社
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
関連反応
11 件
化合物ノート
読み込み中…