(2,5-dibromophenyl) 2-chloroacetate

C8H5Br2ClO2 — CID 122539584

IUPAC(2,5-dibromophenyl) 2-chloroacetate
SMILESO=C(CCl)Oc1cc(Br)ccc1Br
InChIInChI=1S/C8H5Br2ClO2/c9-5-1-2-6(10)7(3-5)13-8(12)4-11/h1-3H,4H2
InChIKeySIRSNVBVOJRRML-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.36
Rot. Bonds2

About (2,5-dibromophenyl) 2-chloroacetate

(2,5-dibromophenyl) 2-chloroacetate (PubChem CID 122539584) has the molecular formula C8H5Br2ClO2 and a molecular weight of 328.39 g/mol. Its IUPAC name is (2,5-dibromophenyl) 2-chloroacetate.

Molecular Properties

Compound Name(2,5-dibromophenyl) 2-chloroacetate
PubChem CID122539584
Molecular FormulaC8H5Br2ClO2
Molecular Weight328.39 g/mol
Exact Mass325.83
IUPAC Name(2,5-dibromophenyl) 2-chloroacetate
SMILESO=C(CCl)Oc1cc(Br)ccc1Br
InChIInChI=1S/C8H5Br2ClO2/c9-5-1-2-6(10)7(3-5)13-8(12)4-11/h1-3H,4H2
InChIKeySIRSNVBVOJRRML-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.36
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

(2,4-dibromophenyl) 2-hydroxyacetate
CID 130668337
1,4-dibromo-2-(2,5-dibromophenoxy)benzene
CID 19792406
(4-bromo-2,6-dichlorophenyl) 2-chloroacetate
CID 87706469
(5-bromo-2-methoxyphenyl) propanoate
CID 174969176
2-chloro-N-(2,5-dibromophenyl)acetamide
CID 3433301
(2,4-dibromophenyl) carbonofluoridate
CID 165349274
bis(2,4-dibromophenyl) carbonate
CID 54492294
1,2,3,4,5-pentabromo-6-(2,5-dibromophenoxy)benzene
CID 71362095
(Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one
CID 59982742
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
naphthalen-1-yl 2-chloroacetate
CID 588968

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromophenyl) 2-chloroacetate?
The IUPAC name of (2,5-dibromophenyl) 2-chloroacetate (CID 122539584) is (2,5-dibromophenyl) 2-chloroacetate.
What is the SMILES notation for (2,5-dibromophenyl) 2-chloroacetate?
The canonical SMILES for (2,5-dibromophenyl) 2-chloroacetate is O=C(CCl)Oc1cc(Br)ccc1Br.
What is the InChIKey of (2,5-dibromophenyl) 2-chloroacetate?
The InChIKey is SIRSNVBVOJRRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2ClO2/c9-5-1-2-6(10)7(3-5)13-8(12)4-11/h1-3H,4H2.
What are the key properties of (2,5-dibromophenyl) 2-chloroacetate?
(2,5-dibromophenyl) 2-chloroacetate has a molecular weight of 328.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromophenyl) 2-chloroacetate is sourced from PubChem (CID 122539584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).