(3-bromo-2,6-dimethylphenyl) acetate

C10H11BrO2 — CID 154301591

IUPAC(3-bromo-2,6-dimethylphenyl) acetate
SMILESCC(=O)Oc1c(C)ccc(Br)c1C
InChIInChI=1S/C10H11BrO2/c1-6-4-5-9(11)7(2)10(6)13-8(3)12/h4-5H,1-3H3
InChIKeyPFOHXEWEKWKSJO-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.99
Rot. Bonds1

About (3-bromo-2,6-dimethylphenyl) acetate

(3-bromo-2,6-dimethylphenyl) acetate (PubChem CID 154301591) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is (3-bromo-2,6-dimethylphenyl) acetate.

Molecular Properties

Compound Name(3-bromo-2,6-dimethylphenyl) acetate
PubChem CID154301591
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name(3-bromo-2,6-dimethylphenyl) acetate
SMILESCC(=O)Oc1c(C)ccc(Br)c1C
InChIInChI=1S/C10H11BrO2/c1-6-4-5-9(11)7(2)10(6)13-8(3)12/h4-5H,1-3H3
InChIKeyPFOHXEWEKWKSJO-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-2-fluoro-3-methylphenyl) acetate
CID 130643220
(2,3-dichloro-6-methylphenyl) acetate
CID 59058146
(2,3-diacetyloxy-4-methylphenyl) acetate;(3,4,5-triacetyloxy-2-methylphenyl) acetate
CID 88611295
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
(2,3,4,5,6-pentamethylphenyl) acetate
CID 12655239
(2,6-dibromo-4-hydroxyphenyl) acetate
CID 70199950
(3-bromo-2,6-dimethylphenoxy)-tert-butyl-dimethylsilane
CID 59132118
(4-amino-2,3,6-trimethylphenyl) acetate
CID 87545490
(2-methyl-6-sulfanylphenyl) acetate
CID 174649835
(3-amino-2,4,6-trimethylphenyl) acetate
CID 10797860
(3,5-dimethyl-1-benzofuran-4-yl) acetate
CID 121007972

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-dimethylphenyl) acetate?
The IUPAC name of (3-bromo-2,6-dimethylphenyl) acetate (CID 154301591) is (3-bromo-2,6-dimethylphenyl) acetate.
What is the SMILES notation for (3-bromo-2,6-dimethylphenyl) acetate?
The canonical SMILES for (3-bromo-2,6-dimethylphenyl) acetate is CC(=O)Oc1c(C)ccc(Br)c1C.
What is the InChIKey of (3-bromo-2,6-dimethylphenyl) acetate?
The InChIKey is PFOHXEWEKWKSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-6-4-5-9(11)7(2)10(6)13-8(3)12/h4-5H,1-3H3.
What are the key properties of (3-bromo-2,6-dimethylphenyl) acetate?
(3-bromo-2,6-dimethylphenyl) acetate has a molecular weight of 243.10 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-dimethylphenyl) acetate is sourced from PubChem (CID 154301591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).