Chemical : (2-Bromo-3-methylphenyl)methanol
Casrn : 168886-97-3 |
MolName : (2-Bromo-3-methylphenyl)methanol |
MolecularFormula : C8H9OBr |
Smiles : Cc1cccc(CO)c1Br |
InChI : InChI=1S/C8H9BrO/c1-6-3-2-4-7(5-10)8(6)9/h2-4,10H,5H2,1H3 |
InChIK : KOMJECHMWYAILT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9000f3178171c3ab |
TotalMolweight : 201.062 |
Molweight : 201.062 |
MonoisotopicMass : 199.983676 |
CLogP : 2.1314 |
CLogS : -2.678 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 124.26 |
Relative PSA : 0.10542 |
PolarSurfaceArea : 20.23 |
Druglikeness : -4.0497 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.30398 |
Molecular Complexity : 0.64378 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |