(4-bromo-2-chloro-6-methylphenyl) acetate

C9H8BrClO2 — CID 130685721

IUPAC(4-bromo-2-chloro-6-methylphenyl) acetate
SMILESCC(=O)Oc1c(C)cc(Br)cc1Cl
InChIInChI=1S/C9H8BrClO2/c1-5-3-7(10)4-8(11)9(5)13-6(2)12/h3-4H,1-2H3
InChIKeyTUYIMCMHJJXUIM-UHFFFAOYSA-N
MW263.52 g/mol
LogP3.34
Rot. Bonds1

About (4-bromo-2-chloro-6-methylphenyl) acetate

(4-bromo-2-chloro-6-methylphenyl) acetate (PubChem CID 130685721) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is (4-bromo-2-chloro-6-methylphenyl) acetate.

Molecular Properties

Compound Name(4-bromo-2-chloro-6-methylphenyl) acetate
PubChem CID130685721
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name(4-bromo-2-chloro-6-methylphenyl) acetate
SMILESCC(=O)Oc1c(C)cc(Br)cc1Cl
InChIInChI=1S/C9H8BrClO2/c1-5-3-7(10)4-8(11)9(5)13-6(2)12/h3-4H,1-2H3
InChIKeyTUYIMCMHJJXUIM-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-bromo-2-chloro-6-methylphenyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-amino-2-chloro-6-methylphenyl) acetate
CID 143294448
(4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate
CID 7920840
(4-bromo-2-chloro-6-methylphenyl) pyrazine-2-carboxylate
CID 2445745
4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid
CID 77075772
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
CID 43351509
2-(4-bromo-2-chloro-6-methylphenoxy)-1-cyclopropylethanone
CID 63903259
(4-bromo-2-chloro-6-methylphenyl) quinoxaline-2-carboxylate
CID 7536970
(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
CID 19181611
(3-chloro-2,5-dimethylphenyl) acetate
CID 175455570
methyl 4-(4-bromo-2-chloro-6-methylphenoxy)-2-ethylbut-2-enoate
CID 77102241
4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 63416703
acetyloxy-(4-bromo-2,6-dimethylphenoxy)lead
CID 164941966

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-6-methylphenyl) acetate?
The IUPAC name of (4-bromo-2-chloro-6-methylphenyl) acetate (CID 130685721) is (4-bromo-2-chloro-6-methylphenyl) acetate.
What is the SMILES notation for (4-bromo-2-chloro-6-methylphenyl) acetate?
The canonical SMILES for (4-bromo-2-chloro-6-methylphenyl) acetate is CC(=O)Oc1c(C)cc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-chloro-6-methylphenyl) acetate?
The InChIKey is TUYIMCMHJJXUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c1-5-3-7(10)4-8(11)9(5)13-6(2)12/h3-4H,1-2H3.
What are the key properties of (4-bromo-2-chloro-6-methylphenyl) acetate?
(4-bromo-2-chloro-6-methylphenyl) acetate has a molecular weight of 263.52 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-6-methylphenyl) acetate is sourced from PubChem (CID 130685721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).