2-Bromo-3,5,6-trimethylanisole

HCID 21961310

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1c(C)c(C)cc(C)c1Br
InChIKey: XLGBKYFIVQZUDL-UHFFFAOYSA-N
Molecular formula: C10H13BrO
Average molar mass: 229.11 g/mol

Names & identifiers

Preferred name: 2-Bromo-3,5,6-trimethylanisole
IUPAC: 2-bromo-3-methoxy-1,4,5-trimethylbenzene

Names & synonyms

SCHEMBL40461892-bromo-3,5,6-trimethylanisoleXLGBKYFIVQZUDL-UHFFFAOYSA-N2-methoxy-3,4,6-trimethylbromobenzene

Database identifiers

PubChem CID: 21961310

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 149

Related reactions

10 records

New reaction record

HRID 234270As reactantuspto-grants-1997_01

HRID 272354As reactantuspto-grants-2008_11

HRID 302283As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 811220As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 964808As reactantuspto-grants-1998_06

HRID 1017864As reactantuspto-grants-2002_11

HRID 1493061As reactantuspto-grants-1994_12

HRID 1540647As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

Loading…