sodium 2-(3-bromophenoxy)acetate

C8H6BrNaO3 — CID 19205570

IUPACsodium 2-(3-bromophenoxy)acetate
SMILESO=C([O-])COc1cccc(Br)c1.[Na+]
InChIInChI=1S/C8H7BrO3.Na/c9-6-2-1-3-7(4-6)12-5-8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1
InChIKeyOTIUVWHQDGSKGB-UHFFFAOYSA-M
MW253.03 g/mol
LogP-2.42
Rot. Bonds3

About sodium 2-(3-bromophenoxy)acetate

sodium 2-(3-bromophenoxy)acetate (PubChem CID 19205570) has the molecular formula C8H6BrNaO3 and a molecular weight of 253.03 g/mol. Its IUPAC name is sodium 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Namesodium 2-(3-bromophenoxy)acetate
PubChem CID19205570
Molecular FormulaC8H6BrNaO3
Molecular Weight253.03 g/mol
Exact Mass251.94
IUPAC Namesodium 2-(3-bromophenoxy)acetate
SMILESO=C([O-])COc1cccc(Br)c1.[Na+]
InChIInChI=1S/C8H7BrO3.Na/c9-6-2-1-3-7(4-6)12-5-8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1
InChIKeyOTIUVWHQDGSKGB-UHFFFAOYSA-M
XLogP-2.42
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.03
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenoxy)-3-chloropropan-2-one
CID 39363612
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
2-(3-phenoxyphenoxy)acetate
CID 22411603
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
2-(3-bromophenoxy)-N-methoxyacetamide
CID 60700558
1-(3-bromophenoxy)-4,4-dimethylpentan-2-one
CID 71192794
2-(3-bromophenoxy)ethyl 2-phenoxyacetate
CID 55313634
2-(3-bromophenoxy)-N,N-dipropylacetamide
CID 112977337
2-methylpropyl 2-(3-bromophenoxy)acetate
CID 142449056
2-[3-[(E)-3-bromoprop-1-enyl]phenoxy]acetate
CID 21101234
1-bromo-3-[(2E)-2-ethenylpenta-2,4-dienoxy]benzene
CID 145470341
2-[3-[(5-bromo-2-ethoxybenzoyl)amino]phenoxy]acetate
CID 9323999

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3-bromophenoxy)acetate?
The IUPAC name of sodium 2-(3-bromophenoxy)acetate (CID 19205570) is sodium 2-(3-bromophenoxy)acetate.
What is the SMILES notation for sodium 2-(3-bromophenoxy)acetate?
The canonical SMILES for sodium 2-(3-bromophenoxy)acetate is O=C([O-])COc1cccc(Br)c1.[Na+].
What is the InChIKey of sodium 2-(3-bromophenoxy)acetate?
The InChIKey is OTIUVWHQDGSKGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7BrO3.Na/c9-6-2-1-3-7(4-6)12-5-8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-(3-bromophenoxy)acetate?
sodium 2-(3-bromophenoxy)acetate has a molecular weight of 253.03 g/mol, XLogP of -2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 19205570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).