2-chloroacetic acid;triphenylphosphane

C20H18ClO2P — CID 158594327

IUPAC2-chloroacetic acid;triphenylphosphane
SMILESO=C(O)CCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C2H3ClO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1-2(4)5/h1-15H;1H2,(H,4,5)
InChIKeyHUVIYTMXSMOBPC-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.75
Rot. Bonds4

About 2-chloroacetic acid;triphenylphosphane

2-chloroacetic acid;triphenylphosphane (PubChem CID 158594327) has the molecular formula C20H18ClO2P and a molecular weight of 356.79 g/mol. Its IUPAC name is 2-chloroacetic acid;triphenylphosphane.

Molecular Properties

Compound Name2-chloroacetic acid;triphenylphosphane
PubChem CID158594327
Molecular FormulaC20H18ClO2P
Molecular Weight356.79 g/mol
Exact Mass356.07
IUPAC Name2-chloroacetic acid;triphenylphosphane
SMILESO=C(O)CCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C2H3ClO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1-2(4)5/h1-15H;1H2,(H,4,5)
InChIKeyHUVIYTMXSMOBPC-UHFFFAOYSA-N
XLogP3.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

carbonyl dichloride;bis(triphenylphosphane)
CID 87775041
hypochlorous acid;ruthenium;tris(triphenylphosphane)
CID 160643547
acetic acid;chlororuthenium;tris(triphenylphosphane)
CID 172641403
triphenylphosphane
CID 139056248
acetic acid;triphenylphosphane;hydrochloride
CID 87530977
bis(1,1'-biphenyl);carbonic acid;bis(triphenylphosphane)
CID 173130885
propan-2-one;triphenylphosphane;hydrate
CID 118484852
rhodium;bis(2,2,2-trichloroacetic acid);triphenylphosphane
CID 173458936
chlorosilver;triphenylphosphane
CID 12824775
chlorogold;triphenylphosphane
CID 10874691
copper(1+);bis(triphenylphosphane);acetate
CID 175797724
palladium(2+);triphenylphosphane;diacetate
CID 11554889

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetic acid;triphenylphosphane?
The IUPAC name of 2-chloroacetic acid;triphenylphosphane (CID 158594327) is 2-chloroacetic acid;triphenylphosphane.
What is the SMILES notation for 2-chloroacetic acid;triphenylphosphane?
The canonical SMILES for 2-chloroacetic acid;triphenylphosphane is O=C(O)CCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-chloroacetic acid;triphenylphosphane?
The InChIKey is HUVIYTMXSMOBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C2H3ClO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1-2(4)5/h1-15H;1H2,(H,4,5).
What are the key properties of 2-chloroacetic acid;triphenylphosphane?
2-chloroacetic acid;triphenylphosphane has a molecular weight of 356.79 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetic acid;triphenylphosphane is sourced from PubChem (CID 158594327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).