基本情報
- CAS
42580-42-7- 標準SMILES
O=C(O)c1cc(C(F)(F)F)ccc1C(F)(F)F- InChIKey
PINBPLCVZSKLTF-UHFFFAOYSA-N- 分子式
- C9H4F6O2
- 平均分子量
- 258.12 g/mol
- 単同位体質量
- 258.01154834
名称と識別子
- 優先名称
- 2,5-Bis(trifluoromethyl)benzoic acid
- IUPAC
- 2,5-bis(trifluoromethyl)benzoic acid
- 現地名
- 2,5-ビス(トリフルオロメチル)安息香酸
- 英語名
- 2,5-Bis(trifluoromethyl)benzoic acid
- 分子式
- C9H4F6O2
- 分子量
- 258.12
名称と別名
2,5-Bis(trifluoromethyl)benzoic acid42580-42-72,5-bis(trifluoroformyl)benzoic acidCHEBI:60697DTXSID60352951RefChem:82722DTXCID00304015630-054-6PINBPLCVZSKLTF-UHFFFAOYSA-NMFCD000132492,5-di(trifluoromethyl)benzoic acidAS00867
名称をさらに表示
2,5-ビス(トリフルオロメチル)安息香酸RARECHEM AL BO 1002Benzoic acid, 2,5-bis(trifluoromethyl)-2,5-Bis(trifluoromethyl)benzoic acid 98%2,5-BIS(TRIFLUOROMETHYL)BENZOIC ACID, 98 %
SCHEMBL5032722,5-Bis(trifluoromethyl)benzoicacidCK2222SBB0645232,5-bis-trifluoromethyl-benzoic acidAKOS005254635CS-W010163PS-7387
データベース識別子
- CAS
42580-42-7- PubChem CID
- 736187
- DTXSID
DTXSID60352951- ChEBI
CHEBI:60697- EC Number
- 630-054-6
- Nikkaji
- J267.318E
物性
構造計算による物性
- XLogP
- 3.2
- 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
- 8
- 回転可能結合数
- 1
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 295
物理化学的性質
- 融点
- 78 · 78-80 °C(lit.)
- 沸点
- 248.5 · 248.5±40.0 °C(Predicted)
- 比重(密度)
- 1.527 · 1.527±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 酸解離定数(Pka)
- 2.8 · 2.80±0.36(Predicted)
- InChI
- 1S/C9H4F6O2/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H,16,17)
- InChIKey
- PINBPLCVZSKLTF-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
- CAS データベース
- 42580 · 42580-42-7(CAS DataBase Reference)
化学的性質
化学的特性white to light yellow crystal powder
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 48 reports by companies from 7 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. 2 (100%)；STOT SE 3 (100%)
安全データ
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
使用2,5-Bis(trifluoromethyl)benzoic acid may be used in chemical synthesis.
サプライヤー79 社
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関連反応
2 件
化合物ノート
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