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

C8H7BrCl2 — CID 122164035

IUPAC1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene
SMILESCc1cc(Br)c(CCl)cc1Cl
InChIInChI=1S/C8H7BrCl2/c1-5-2-7(9)6(4-10)3-8(5)11/h2-3H,4H2,1H3
InChIKeyNAHSZFYKAANQAU-UHFFFAOYSA-N
MW253.95 g/mol
LogP4.15
Rot. Bonds1

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

1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene (PubChem CID 122164035) has the molecular formula C8H7BrCl2 and a molecular weight of 253.95 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene
PubChem CID122164035
Molecular FormulaC8H7BrCl2
Molecular Weight253.95 g/mol
Exact Mass251.91
IUPAC Name1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene
SMILESCc1cc(Br)c(CCl)cc1Cl
InChIInChI=1S/C8H7BrCl2/c1-5-2-7(9)6(4-10)3-8(5)11/h2-3H,4H2,1H3
InChIKeyNAHSZFYKAANQAU-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.95
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-5-chlorotoluene
CID 84476
5-Bromo-2-chlorotoluene
CID 609899
1-Bromo-4-chloro-2-ethenylbenzene
CID 66158069
2-Bromo-5-chloro-1,3-dimethylbenzene
CID 5324738
3-Bromo-6-chloro-4-fluoro-toluene
CID 11009587
1-Bromo-4-chloro-2-(chloromethyl)benzene
CID 20490899
4-Bromo-1-chloro-2-(chloromethyl)benzene
CID 43379070
4-Bromo-1-chloro-2-ethylbenzene
CID 44119401
2-Bromo-1,5-dichloro-3-methylbenzene
CID 56604775
4-Bromo-1-chloro-2-ethenylbenzene
CID 108398807
1-Bromo-3-chloro-2-(chloromethyl)benzene
CID 118998620
4-Bromo-2-(1-bromoethyl)-1-chlorobenzene
CID 155101393

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene?
The IUPAC name of 1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene (CID 122164035) is 1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene.
What is the SMILES notation for 1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene?
The canonical SMILES for 1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene is Cc1cc(Br)c(CCl)cc1Cl.
What is the InChIKey of 1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene?
The InChIKey is NAHSZFYKAANQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrCl2/c1-5-2-7(9)6(4-10)3-8(5)11/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene?
1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene has a molecular weight of 253.95 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-(chloromethyl)-5-methylbenzene is sourced from PubChem (CID 122164035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).