(3,4-dichlorophenyl) 2-chloroacetate

C8H5Cl3O2 — CID 532462

IUPAC(3,4-dichlorophenyl) 2-chloroacetate
SMILESO=C(CCl)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H5Cl3O2/c9-4-8(12)13-5-1-2-6(10)7(11)3-5/h1-3H,4H2
InChIKeyCNALHVZXVPTLGY-UHFFFAOYSA-N
MW239.48 g/mol
LogP3.14
Rot. Bonds2

About (3,4-dichlorophenyl) 2-chloroacetate

(3,4-dichlorophenyl) 2-chloroacetate (PubChem CID 532462) has the molecular formula C8H5Cl3O2 and a molecular weight of 239.48 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 2-chloroacetate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 2-chloroacetate
PubChem CID532462
Molecular FormulaC8H5Cl3O2
Molecular Weight239.48 g/mol
Exact Mass237.94
IUPAC Name(3,4-dichlorophenyl) 2-chloroacetate
SMILESO=C(CCl)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H5Cl3O2/c9-4-8(12)13-5-1-2-6(10)7(11)3-5/h1-3H,4H2
InChIKeyCNALHVZXVPTLGY-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate
CID 20508793
(3,4-dichlorophenyl) 2-(2-phenylphenoxy)acetate
CID 7959580
(3,4-dichlorophenyl) N-(3-hydroxypropyl)carbamate
CID 116819713
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663
(3,4-dichlorophenyl) 3-methylbut-2-enoate
CID 532360
(3,4-dichlorophenyl) (E)-but-2-enoate
CID 12664415
N-[2-(3,4-dichlorophenoxy)ethyl]acetamide
CID 51066305
(3,4-dichlorophenyl) 2-amino-2-methylpropanoate
CID 90947932
[3-(2-chloroacetyl)oxyphenyl] 2,2-dichloroacetate
CID 91704655
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
(1-methylbenzimidazol-5-yl) 2-chloroacetate
CID 90538090

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 2-chloroacetate?
The IUPAC name of (3,4-dichlorophenyl) 2-chloroacetate (CID 532462) is (3,4-dichlorophenyl) 2-chloroacetate.
What is the SMILES notation for (3,4-dichlorophenyl) 2-chloroacetate?
The canonical SMILES for (3,4-dichlorophenyl) 2-chloroacetate is O=C(CCl)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl) 2-chloroacetate?
The InChIKey is CNALHVZXVPTLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O2/c9-4-8(12)13-5-1-2-6(10)7(11)3-5/h1-3H,4H2.
What are the key properties of (3,4-dichlorophenyl) 2-chloroacetate?
(3,4-dichlorophenyl) 2-chloroacetate has a molecular weight of 239.48 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 2-chloroacetate is sourced from PubChem (CID 532462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).