2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol

C16H17Br3O2 — CID 161031676

IUPAC2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol
SMILESCc1ccc(O)c(Br)c1.Cc1ccc(OCCBr)c(Br)c1
InChIInChI=1S/C9H10Br2O.C7H7BrO/c1-7-2-3-9(8(11)6-7)12-5-4-10;1-5-2-3-7(9)6(8)4-5/h2-3,6H,4-5H2,1H3;2-4,9H,1H3
InChIKeyTZRXGRQFAVJBNX-UHFFFAOYSA-N
MW481.02 g/mol
LogP5.99
Rot. Bonds3

About 2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol

2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol (PubChem CID 161031676) has the molecular formula C16H17Br3O2 and a molecular weight of 481.02 g/mol. Its IUPAC name is 2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol.

Molecular Properties

Compound Name2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol
PubChem CID161031676
Molecular FormulaC16H17Br3O2
Molecular Weight481.02 g/mol
Exact Mass477.88
IUPAC Name2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol
SMILESCc1ccc(O)c(Br)c1.Cc1ccc(OCCBr)c(Br)c1
InChIInChI=1S/C9H10Br2O.C7H7BrO/c1-7-2-3-9(8(11)6-7)12-5-4-10;1-5-2-3-7(9)6(8)4-5/h2-3,6H,4-5H2,1H3;2-4,9H,1H3
InChIKeyTZRXGRQFAVJBNX-UHFFFAOYSA-N
XLogP5.99
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(methoxymethoxy)-4-methylbenzene;2-bromo-4-methylphenol
CID 158132075
2-bromo-1-(methoxymethoxy)-4-methylbenzene;2-bromo-4-methylphenol;dimethoxymethane
CID 158942967
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
zinc;2-bromo-4-methylphenol;oxygen(2-)
CID 174743291
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
3-(2-bromo-4-methylphenoxy)propanethioamide
CID 28602618
2-bromo-4-methyl-1-(2-propoxyethoxy)benzene
CID 106452978
2-bromo-4-methylphenol;methoxy(methoxymethoxy)methane
CID 67671436
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204
2-(2-bromo-4-methylphenoxy)-N-ethylethanamine
CID 27186818

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol?
The IUPAC name of 2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol (CID 161031676) is 2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol.
What is the SMILES notation for 2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol?
The canonical SMILES for 2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol is Cc1ccc(O)c(Br)c1.Cc1ccc(OCCBr)c(Br)c1.
What is the InChIKey of 2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol?
The InChIKey is TZRXGRQFAVJBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O.C7H7BrO/c1-7-2-3-9(8(11)6-7)12-5-4-10;1-5-2-3-7(9)6(8)4-5/h2-3,6H,4-5H2,1H3;2-4,9H,1H3.
What are the key properties of 2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol?
2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol has a molecular weight of 481.02 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-bromoethoxy)-4-methylbenzene;2-bromo-4-methylphenol is sourced from PubChem (CID 161031676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).