(3-bromophenyl) 2-hydroxyacetate

C8H7BrO3 — CID 130732790

IUPAC(3-bromophenyl) 2-hydroxyacetate
SMILESO=C(CO)Oc1cccc(Br)c1
InChIInChI=1S/C8H7BrO3/c9-6-2-1-3-7(4-6)12-8(11)5-10/h1-4,10H,5H2
InChIKeyMUMNKUVTWKBWSP-UHFFFAOYSA-N
MW231.04 g/mol
LogP1.35
Rot. Bonds2

About (3-bromophenyl) 2-hydroxyacetate

(3-bromophenyl) 2-hydroxyacetate (PubChem CID 130732790) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is (3-bromophenyl) 2-hydroxyacetate.

Molecular Properties

Compound Name(3-bromophenyl) 2-hydroxyacetate
PubChem CID130732790
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name(3-bromophenyl) 2-hydroxyacetate
SMILESO=C(CO)Oc1cccc(Br)c1
InChIInChI=1S/C8H7BrO3/c9-6-2-1-3-7(4-6)12-8(11)5-10/h1-4,10H,5H2
InChIKeyMUMNKUVTWKBWSP-UHFFFAOYSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenoxy)-4-oxobutanoic acid
CID 82123982
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-bromophenyl) 2-imidazol-1-ylacetate
CID 15284876
(7-methoxynaphthalen-2-yl) 2-(3-bromophenoxy)acetate
CID 7581544
(3-bromophenyl) 1-methylcyclopropane-1-carboxylate
CID 67255630
(3-bromophenyl) 2,2-diphenylacetate
CID 19114604
sodium 2-(3-bromophenoxy)acetate
CID 19205570
(3-acetylphenyl) 3-(3-bromophenyl)propanoate
CID 78779771
(3-hexanoyloxyphenyl) 3-bromobenzoate
CID 91728311
(3-bromophenyl) N-(1-aminopropan-2-yl)carbamate
CID 83826083
potassium;(3-bromophenyl) oxirane-2-carboxylate;hydride
CID 174897565
propan-2-yl 2-(3-bromophenoxy)prop-2-enoate
CID 175389875

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 2-hydroxyacetate?
The IUPAC name of (3-bromophenyl) 2-hydroxyacetate (CID 130732790) is (3-bromophenyl) 2-hydroxyacetate.
What is the SMILES notation for (3-bromophenyl) 2-hydroxyacetate?
The canonical SMILES for (3-bromophenyl) 2-hydroxyacetate is O=C(CO)Oc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl) 2-hydroxyacetate?
The InChIKey is MUMNKUVTWKBWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c9-6-2-1-3-7(4-6)12-8(11)5-10/h1-4,10H,5H2.
What are the key properties of (3-bromophenyl) 2-hydroxyacetate?
(3-bromophenyl) 2-hydroxyacetate has a molecular weight of 231.04 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 2-hydroxyacetate is sourced from PubChem (CID 130732790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).