2,3-Dichloro-propene

ID: ALA156075

Cas Number: 78-88-6

PubChem CID: 6565

Product Number: D154468, Order Now?

Max Phase: Preclinical

Molecular Formula: C3H4Cl2

Molecular Weight: 110.97

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2,3-Dichloro-Propene | 2,3-DICHLORO-1-PROPENE|2,3-Dichloropropene|78-88-6|2,3-dichloroprop-1-ene|2-Chloroallyl chloride|2,3-Dichloropropylene|Propene, 2,3-dichloro-|1-Propene, 2,3-dichloro-|1,2-Dichloro-2-propene|Propylene, 2,3-dichloro|2,3-Dichloro-propene|DTXSID6025012|370TNK5I41|NSC-60520|CCRIS 956|HSDB 5222|EINECS 201-153-8|NSC 60520|BRN 1361491|UNII-370TNK5I41|AI3-14619|NSC60520|1,2-dichloroprop-2-ene|EC 201-153-8|2,3-dichloro-prop-1-ene|WLN: G1YGU1|2,3-Dichloropropene-(1)|SCHEMBL78819|CHEMShow More⌵

Canonical SMILES:  C=C(Cl)CCl

Standard InChI:  InChI=1S/C3H4Cl2/c1-3(5)2-4/h1-2H2

Standard InChI Key:  FALCMQXTWHPRIH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
   -2.3056   -7.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -6.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -7.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -6.7867    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -5.9623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA156075

   2,3-Dichloro-1-propene

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 110.97

Molecular Weight (Monoisotopic): 109.9690

AlogP: 1.98

#Rotatable Bonds: 1

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: ┄

Heavy Atoms: 5

QED Weighted: 0.45

Np Likeness Score: -0.12

References

1. Benigni R, Cotta-Ramusino M, Giorgi F, Gallo G..  (1995)  Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications.,  38  (4): [PMID:7861411] [10.1021/jm00004a009]

2. Pérez-Garrido A, González MP, Escudero AG..  (2008)  Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity.,  16  (10): [PMID:18406150] [10.1016/j.bmc.2008.03.070]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays