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64199 17 3 | Cheminformatics

Chemical : (2-Phenylbut-1-en-1-yl)phosphonic dichloride

Casrn : 64199-17-3

MolName : (2-Phenylbut-1-en-1-yl)phosphonic dichloride

MolecularFormula : C10H11OCl2P

Smiles : CCC(c1ccccc1)=CP(Cl)(Cl)=O

InChI : InChI=1S/C10H11Cl2OP/c1-2-9(8-14(11,12)13)10-6-4-3-5-7-10/h3-8H,2H2,1H3

InChIK : NFYPTHRTVSSNOQ-UHFFFAOYSA-N

CanonicalSyTyLFy : 7f9d855b8574bfe

TotalMolweight : 249.076

Molweight : 249.076

MonoisotopicMass : 247.992456

CLogP : 2.0648

CLogS : -3.711

H Acceptors : 1

TotalSurfaceArea : 178.6

Relative PSA : 0.095297

PolarSurfaceArea : 26.88

Druglikeness : -19.788

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions : acyl-halogenide type; Cl,Br,I on

Shape Index : 0.57143

Molecula Flexibility : 0.60011

Molecular Complexity : 0.56446

Fragments : 1

Non HAtoms : 14

NonCHAtoms : 4

Electronegative Atoms : 4

Rotatable Bond : 3

Rings Closures : 1

Small Rings : 1

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 3

Symmetricatoms : 3

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100020-95-9highnonelowC12H17OCl212.719-11.962
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-45-8nonenonehighC7H9N107.155-10.018
100-66-3highnonehighC7H8O108.14-2.0846
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100-53-8nonehighhighC7H8S124.207-6.3177
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000284-35-4nonenonehighC16H24O4280.363-11.936
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000-78-8highlownoneC11H24N2184.326-10.254
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100-52-7highhighhighC7H6O106.124-4.225
100-65-2highnonenoneC6H7NO109.128-1.548
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100-61-8highnonenoneC7H9N107.155-0.23765
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-74-3highnonehighC6H13NO115.1753.7593
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-93-6highhighhighC19H18N2O2S338.43-12.848
100-92-5nonenonenoneC11H17N163.2631.1672
100-97-0highhighhighC6H12N4140.1891.5849
100-40-3nonenonehighC8H12108.183-9.1684
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100007-67-8highnonelowC5H7OClF2156.559-12.702
100012-67-7highhighhighC12H12O5236.222-19.846
100-71-0nonenonenoneC7H9N107.155-2.2725
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
100-70-9nonenonenoneC6H4N2104.112-6.0498
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100-76-5nonenonehighC7H13N111.1873.5517
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
10-18-2004nonenonenoneC6H8OS2160.261-3.1913