1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene

C13H5BrCl6 — CID 134617199

IUPAC1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene
SMILESClc1cccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1CBr
InChIInChI=1S/C13H5BrCl6/c14-4-6-5(2-1-3-7(6)15)8-9(16)11(18)13(20)12(19)10(8)17/h1-3H,4H2
InChIKeyGVFCPBUJCZAGGM-UHFFFAOYSA-N
MW453.81 g/mol
LogP8.17
Rot. Bonds2

About 1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene

1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene (PubChem CID 134617199) has the molecular formula C13H5BrCl6 and a molecular weight of 453.81 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene
PubChem CID134617199
Molecular FormulaC13H5BrCl6
Molecular Weight453.81 g/mol
Exact Mass449.77
IUPAC Name1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene
SMILESClc1cccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1CBr
InChIInChI=1S/C13H5BrCl6/c14-4-6-5(2-1-3-7(6)15)8-9(16)11(18)13(20)12(19)10(8)17/h1-3H,4H2
InChIKeyGVFCPBUJCZAGGM-UHFFFAOYSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.81
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-(bromomethyl)-3-chlorophenyl]-1,2,3-trichlorobenzene
CID 134617193
2-(bromomethyl)-1-(2,6-dichlorophenyl)-3-fluorobenzene
CID 134619388
1,3,5-trichloro-2-[3-chloro-2-(chloromethyl)phenyl]benzene
CID 134617206
1-(bromomethyl)-3-chloro-2-ethylbenzene
CID 22641961
1,2,3,4,5-pentachloro-6-[3-(chloromethyl)-2-fluorophenyl]benzene
CID 134622331
2-[2-chloro-6-(2,4,6-trichlorophenyl)phenyl]acetic acid
CID 134622761
2,3,5,6-tetrachloro-4-(2,3-dichlorophenyl)phenol;hydrate
CID 138395099
1,3-bis(bromomethyl)-2-chlorobenzene
CID 612956
1-(2,6-dichlorophenyl)-N-methylmethanamine;ethane
CID 142839804
2-benzyl-1-(bromomethyl)-3-chlorobenzene
CID 154147704
1-bromo-1-[2-(bromomethyl)-3-chlorophenyl]propan-2-one
CID 131118990
1-[2-(bromomethyl)-3-chlorophenoxy]-2-chloro-4-fluorobenzene
CID 107087872

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene (CID 134617199) is 1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene is Clc1cccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene?
The InChIKey is GVFCPBUJCZAGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrCl6/c14-4-6-5(2-1-3-7(6)15)8-9(16)11(18)13(20)12(19)10(8)17/h1-3H,4H2.
What are the key properties of 1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene?
1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene has a molecular weight of 453.81 g/mol, XLogP of 8.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-chlorophenyl]-2,3,4,5,6-pentachlorobenzene is sourced from PubChem (CID 134617199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).