Chemical : (2,2-Difluoro-2H-1,3-benzodioxol-4-yl)boronic acid
Casrn : 126120-87-4 |
MolName : (2,2-Difluoro-2H-1,3-benzodioxol-4-yl)boronic acid |
MolecularFormula : C7H5O4BF2 |
Smiles : OB(c1cccc(O2)c1OC2(F)F)O |
InChI : InChI=1S/C7H5BF2O4/c9-7(10)13-5-3-1-2-4(8(11)12)6(5)14-7/h1-3,11-12H |
InChIK : GCIIKWAIWSFGLA-UHFFFAOYSA-N |
CanonicalSyTyLFy : d1a21801a360a1ef |
TotalMolweight : 201.92 |
Molweight : 201.92 |
MonoisotopicMass : 202.024896 |
CLogP : 3.1568 |
CLogS : 0.293 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 130.17 |
Relative PSA : 0.35492 |
PolarSurfaceArea : 58.92 |
Druglikeness : -16.961 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.5 |
Molecula Flexibility : 0.22207 |
Molecular Complexity : 0.73369 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 7 |
Electronegative Atoms : 6 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |