1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene

C8H7BrClI — CID 131262421

IUPAC1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene
SMILESCc1cc(Br)c(I)cc1CCl
InChIInChI=1S/C8H7BrClI/c1-5-2-7(9)8(11)3-6(5)4-10/h2-3H,4H2,1H3
InChIKeyHBIMELBZCFUMPP-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.10
Rot. Bonds1

About 1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene

1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene (PubChem CID 131262421) has the molecular formula C8H7BrClI and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene
PubChem CID131262421
Molecular FormulaC8H7BrClI
Molecular Weight345.41 g/mol
Exact Mass343.85
IUPAC Name1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene
SMILESCc1cc(Br)c(I)cc1CCl
InChIInChI=1S/C8H7BrClI/c1-5-2-7(9)8(11)3-6(5)4-10/h2-3H,4H2,1H3
InChIKeyHBIMELBZCFUMPP-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-5-iodo-2-methylphenyl)methanamine
CID 171018168
1-chloro-4-(chloromethyl)-2-iodo-5-methylbenzene
CID 171004622
(5-bromo-4-iodo-2-methylphenyl)methanamine
CID 171018435
4-bromo-5-iodo-2-methylaniline
CID 104815623
2-bromo-5-(chloromethyl)-4-methylpyridine
CID 102545117
1-bromo-2-(chloromethyl)-5-fluoro-4-iodobenzene
CID 131331859
2-bromo-4-(chloromethyl)-1-iodobenzene
CID 19261558
1-bromo-5-(bromomethyl)-4-chloro-2-iodobenzene
CID 131576661
N-[2-bromo-4-(chloromethyl)-5-methylphenyl]acetamide
CID 58695048
1-bromo-5-(chloromethyl)-4-fluoro-2-methylbenzene
CID 130090932
(4-chloro-5-iodo-2-methylphenyl)methanol
CID 118380437
(4-bromo-2,5-dimethylphenyl)methanol
CID 23584045

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene?
The IUPAC name of 1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene (CID 131262421) is 1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene.
What is the SMILES notation for 1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene?
The canonical SMILES for 1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene is Cc1cc(Br)c(I)cc1CCl.
What is the InChIKey of 1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene?
The InChIKey is HBIMELBZCFUMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClI/c1-5-2-7(9)8(11)3-6(5)4-10/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene?
1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene has a molecular weight of 345.41 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene is sourced from PubChem (CID 131262421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).