Pentafluorobenzoic acid (HCID 11770)

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

XLogP: 2
極性表面積: 37.3 Å²
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 · 6 件

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
BRN: 2054395 · 2054395
InChI: InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKey: YZERDTREOUSUHF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F
CAS データベース: 602 · 602-94-8(CAS DataBase Reference)
NISTの化学物質情報: Benzoic acid, pentafluoro-(602-94-8)
EPAの化学物質情報: Benzoic acid, pentafluoro- (602-94-8)

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 · 4 件

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) · 3 件

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
化審法: (3)-3800
hazard_code: T,Xi
safety_code: 26-45-36/37/39-24/25
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

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 · 1 件

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 · 1 件

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.]