1-(chloromethyl)-3-iodobenzene

C7H6ClI — CID 13059978

IUPAC1-(chloromethyl)-3-iodobenzene
SMILESClCc1cccc(I)c1
InChIInChI=1S/C7H6ClI/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
InChIKeyCWGGDQMRBOFYKS-UHFFFAOYSA-N
MW252.48 g/mol
LogP3.03
Rot. Bonds1

About 1-(chloromethyl)-3-iodobenzene

1-(chloromethyl)-3-iodobenzene (PubChem CID 13059978) has the molecular formula C7H6ClI and a molecular weight of 252.48 g/mol. Its IUPAC name is 1-(chloromethyl)-3-iodobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-iodobenzene
PubChem CID13059978
Molecular FormulaC7H6ClI
Molecular Weight252.48 g/mol
Exact Mass251.92
IUPAC Name1-(chloromethyl)-3-iodobenzene
SMILESClCc1cccc(I)c1
InChIInChI=1S/C7H6ClI/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
InChIKeyCWGGDQMRBOFYKS-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.48
LogP ≤ 53.03
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

1-(chloromethyl)-3-(3-iodophenoxy)benzene
CID 112594493
2-(3-iodophenyl)ethanol
CID 15169850
(3-iodophenyl)methyl hypoiodite
CID 167240125
2-(chloromethyl)-6-iodonaphthalene
CID 124706982
3-bromobenzoic acid;3-(chloromethyl)benzoic acid;3-iodobenzoic acid
CID 174491823
3-(chloromethyl)aniline
CID 18329590
O-[(3-iodophenyl)methyl]hydroxylamine
CID 25137641
1-iodo-3-(2-methylpropyl)benzene
CID 18417600
2-(3-iodophenyl)acetonitrile
CID 2759368
1-iodo-3-[(3-methylphenyl)methyl]benzene
CID 155312038
trichloro-[3-(chloromethyl)phenyl]silane
CID 101022563
3-(3-iodophenyl)-2-oxopropanoic acid
CID 127018945

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-iodobenzene?
The IUPAC name of 1-(chloromethyl)-3-iodobenzene (CID 13059978) is 1-(chloromethyl)-3-iodobenzene.
What is the SMILES notation for 1-(chloromethyl)-3-iodobenzene?
The canonical SMILES for 1-(chloromethyl)-3-iodobenzene is ClCc1cccc(I)c1.
What is the InChIKey of 1-(chloromethyl)-3-iodobenzene?
The InChIKey is CWGGDQMRBOFYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClI/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2.
What are the key properties of 1-(chloromethyl)-3-iodobenzene?
1-(chloromethyl)-3-iodobenzene has a molecular weight of 252.48 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-iodobenzene is sourced from PubChem (CID 13059978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).