ペンタフルオロ安息香酸
Pentafluorobenzoic acid
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基本情報
- CAS
602-94-8- 標準SMILES
O=C(O)c1c(F)c(F)c(F)c(F)c1F- InChIKey
YZERDTREOUSUHF-UHFFFAOYSA-N- 分子式
- C7HF5O2
- 平均分子量
- 212.07 g/mol
- 単同位体質量
- 211.98967037
概要
Pentafluorobenzoic acid is a perfluorinated compound. It is functionally related to a benzoic acid.
名称と識別子
- 優先名称
- Pentafluorobenzoic acid
- IUPAC
- 2,3,4,5,6-pentafluorobenzoic acid
- 現地名
- ペンタフルオロ安息香酸
- 英語名
- Pentafluorobenzoic acid
- 分子式
- C7HF5O2
- 分子量
- 212.07
名称と別名
Pentafluorobenzoic acid602-94-82,3,4,5,6-Pentafluorobenzoic acidPerfluorobenzoic acidBENZOIC ACID, PENTAFLUORO-B4JCP8R5GJDTXSID4060527NSC-88337CHEBI:46796RefChem:859803DTXCID7042772210-026-6
名称をさらに表示
ペンタフルオロ安息香酸2,3,4,5,6-ペンタフルオロ安息香酸ペルフルオロ安息香酸ペンタフルオロ安息香酸, 99%2,3,4,5,6-pentafluoropropane acidPENTAFLRARECHEM AL BO 0017Pentafluorobenzoic aentafluorobenzoic acidpentafluoro-benzoicaciPPENTAFLUOROBENZOIC ACID
C7HF5O22,3,4,5,6-PentafluorobenzoicacidMFCD00002406BRN 2054395SCHEMBL2039154-09-00-00956 (Beilstein Handbook Reference)2,3,4,5,6-Pentafluorobenzoic acid, 99%P0806
データベース識別子
- CAS
602-94-8- PubChem CID
- 11770
- DTXSID
DTXSID4060527- ChEMBL
CHEMBL3092378- ChEBI
CHEBI:46796- UNII
- B4JCP8R5GJ
- EC Number
- 210-026-6
- Nikkaji
- J43.496E
物性
構造計算による物性補完中
- XLogP
- 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
- 7
- 回転可能結合数
- 1
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 220
実験および物理化学的性質
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesBoiling point
Boiling Point220 °C @760 [mm Hg]
Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]
Ionization Efficiency
Negative
0.61
10.5
Agilent XCT
Electrospray ionization
ammonia (10nM)
物理化学的性質
- 融点
- 100 · 100-102 °C (lit.)
- 沸点
- 220 °C · 220 °C (lit.)
- 比重(密度)
- 1 · 1,944 g/cm3
- 闪点
- 219 · 219-221°C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- Chloroform (Soluble), Methanol (Slightly)
- 酸解離定数(Pka)
- 1.75 · 1.75(at 25℃)
- 外見
- 結晶
- 色
- 白い
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
Danger
H301 (67.2%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationChemical: Benzoic acid, pentafluoro-
Hazards SummaryCauses rigidity (including catalepsy) and muscle contraction or spasticity in intraperitoneal lethal-dose studies of mice (LD50 = 178 mg/kg); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See 2,3,6-Trichlorobenzoic acid.
Hazard Classes and CategoriesAcute Tox. 3 (67.2%)
安全と保護具
Protective Action Criteria (PAC)
0.58 [mg/m3]
6.4 [mg/m3]
39 [mg/m3]
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH6195000
- ridadr
- UN 2811 6.1/PG 3
- 毒性
- LD50 ipr-mus: 178 mg/kg JMCMAR 11,1020,68
- hs_code
- 29163900
- risk_code
- 25-36/37/38
化学と産業
用途と製造
UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing InformationBenzoic acid, 2,3,4,5,6-pentafluoro-: ACTIVE
応用分野
使用Pentafluorobenzoic acid serves as a precursor in the development of antibacterial and antimicrobial drugs such as sparfloxacin and rufloxacin[1]. It acts as a reagent for synthesizing 1H,1H,7H-dodecafluoroheptyl pentafluorobenzoate from 1H,1H,7H-dodecafluoro-1-heptanol, utilizing DMAP and EDCI in dichloromethane at room temperature[2].
調製方法
純化方法Dissolve the acid in Et2O, treat it with charcoal, filter, dry (CaSO4), filter again, evaporate and recrystallise the residue from pet ether (b 90-100o) after adding a little toluene, to give large colourless plates. UV (H2O) has max at 265nm ( 761) (H2O). The S-benzylisothiuronium salt has m 187o (from H2O). [McBee & Rapkin J Am Chem Soc 73 1366 1951, Nield et al. J Chem Soc 166 1959, Beilstein 9 IV 956.]
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