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360 03 2 | Cheminformatics

Chemical : (2,3-Difluorophenyl)acetate

Casrn : 360-03-2

MolName : (2,3-Difluorophenyl)acetate

MolecularFormula : C8H5O2F2

Smiles : [O-]C(Cc1cccc(F)c1F)=O

InChI : InChI=1S/C8H6F2O2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)/p-1

InChIK : UXSQXUSJGPVOKT-UHFFFAOYSA-M

CanonicalSyTyLFy : a619bd5811105b57

TotalMolweight : 171.122

Molweight : 171.122

MonoisotopicMass : 171.025761

CLogP : -0.7316

CLogS : -2.222

H Acceptors : 2

TotalSurfaceArea : 125

Relative PSA : 0.21856

PolarSurfaceArea : 40.13

Druglikeness : -2.8027

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58333

Molecula Flexibility : 0.5358

Molecular Complexity : 0.66789

Fragments : 1

Non HAtoms : 12

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 2

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 2

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-49-2nonenonenoneC7H14O114.187-9.3679
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000-91-5nonenonehighC5H14OSi118.251-35.679
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100-53-8nonehighhighC7H8S124.207-6.3177
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100-76-5nonenonehighC7H13N111.1873.5517
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100-86-7nonenonenoneC10H14O150.22-2.4187
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100020-94-8highnonelowC12H17OCl212.719-11.962
100-64-1highhighnoneC6H11NO113.159-6.4182
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-57-2highlowlowC6H6OHg294.703-2.3891
10-00-4nonenonenoneC28H34O8498.57-4.8409
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-68-5nonenonenoneC7H8S124.207-1.735
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100-73-2highnonenoneC6H8O2112.128-6.3422
100-62-9lownonenoneC7H7N105.14-1.1924
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-69-6nonenonenoneC7H7N105.14-4.4598
100-66-3highnonehighC7H8O108.14-2.0846
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
1000-78-8highlownoneC11H24N2184.326-10.254
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
10002-30-9nonenonenoneC12H9NOS215.2750.083087
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000-00-6nonenonehighC10H26OSi2218.487-62.76
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-38-9nonenonehighC6H15NS133.2580.17671
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100-41-4highhighhighC8H10106.167-2.68
100-97-0highhighhighC6H12N4140.1891.5849