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5-FLUOROPHTALICACID

5-FLUOROPHTALICACID structure

CAS No:
1583-66-0
Formula:
C8H5FO4
Chemical Name:
5-FLUOROPHTALICACID
Synonyms:
Nsc302311;5-FLUOROPHTALICACID;5-FLUORO-ISOPHTHALICACID;5-Fluorobenzene-1,3-dicarboxylicacid
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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5-FLUOROPHTALICACID Basic Attributes

Molecular Weight：

184.12

Exact Mass：

184.01700

NSC Number：

302311

DSSTox ID：

DTXSID80316338

HScode：

2917399090

Characteristics

PSA：

74.6

XLogP3：

1.1

Density：

1.551g/cm3

Melting Point：

295-297ºC

Boiling Point：

407.7°C at 760 mmHg

Flash Point：

200.4ºC

Refractive Index：

1.59

Safety Information

hazard class code：

36/37/38

safety instructions：

26-36/37/39

5-FLUOROPHTALICACID Use and Manufacturing

Method 49; 5-Fluoro-isophthalic acid; 3-Fluoro-5-methyl-benzoic acid (2 g, 13 mmol) and KMnOExample 2.6: 5-fluoroisophthalic acid; [0237] To a gently refluxing solution of 1.9 g (15.3 mmol) of 5-fluoro-m-xylene in about 13.5 mL of pyridine and about 9.5 mL of water was added 13.8 g (87.3 mmol) OfKMnOAdd 2.2g to 50mL DMF solventA mixture containing Zn(NO3)2·6H2O (29.7mg, 0.1mmol), tdbpy (31.4mg, 0.1mmol), H2fip (18.4mg, 0.1mmol), andDMF (6mL) was sealed in a Teflon-lined stainless steelvessel (15 mL), which was heated at 100C for 2 days and then cooled to room temperature at a rate of 3C/h.Colorless block-shaped crystals suitable for X-ray diffractionanalysis were obtained in approximately 45% yield(28.6mg, based on tdbpy). - Analysis calcd. for C28H28FN3O9Zn: C 52.97, H 4.44, N 6.62; found C 53.12, H 4.43, N6.59%. - IR (cm-1, KBr pellet): 3441 (m), 3064 (w), 2925(m), 2854 (m), 1682 (s), 1631 (s), 1579 (s), 1456 (m), 1428(m), 1390 (s), 1359 (s), 1246 (m), 1201 (m), 1162 (m), 1079(s), 1032 (m), 962 (m), 930 (w), 892 (w), 816 (m), 779 (m), 726 (m), 664 (w), 577 (w), 467 (w), 418 (w).Lomefloxacine and 5F-isophthalic acid molar ratio of 1:3. Preparation method: weighing 5F-isophthalic acid (54 mg, 0 . 1mmol) dissolved in the methanol solution (12 ml), lomefloxacine (35 mg, 0 . 1mmol) dissolved in the aqueous solution (6 ml), mixing and stirring about 20 minutes, then filtering, the filtering to obtain clarification of the solution is placed in a room temperature naturally volatilized, 1 week containing nocolor bulk crystals obtained after the solid-liquid mixture, the resulting colorless filtering and collecting the solid-liquid mixture of bulk crystal, and for 60-70 C vacuum drying until constant weight. Get lomefloxacine and 5 fluoro-isophthalic acid co-crystal 50 mg, yield 94%.

Computed Properties

Molecular Weight:184.12
XLogP3:1.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:184.01718680
Monoisotopic Mass:184.01718680
Topological Polar Surface Area:74.6
Heavy Atom Count:13
Complexity:206
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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