Chemical : (2,3-Difluoro-4-methylphenyl)boronic acid
Casrn : 508235-16-3 |
MolName : (2,3-Difluoro-4-methylphenyl)boronic acid |
MolecularFormula : C7H7O2BF2 |
Smiles : Cc1ccc(B(O)O)c(F)c1F |
InChI : InChI=1S/C7H7BF2O2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,11-12H,1H3 |
InChIK : ZSNYLXVAUJWEMN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5053ec4705ce2129 |
TotalMolweight : 171.938 |
Molweight : 171.938 |
MonoisotopicMass : 172.050716 |
CLogP : 1.9285 |
CLogS : 0.133 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 125.52 |
Relative PSA : 0.20873 |
PolarSurfaceArea : 40.46 |
Druglikeness : -14.73 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.58333 |
Molecula Flexibility : 0.30603 |
Molecular Complexity : 0.70325 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |