2-bromo-1-chloro-3-methylbenzene

C7H6BrCl — CID 2735553

IUPAC2-bromo-1-chloro-3-methylbenzene
SMILESCc1cccc(Cl)c1Br
InChIInChI=1S/C7H6BrCl/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3
InChIKeyADSIBTDRKLGGEO-UHFFFAOYSA-N
MW205.48 g/mol
LogP3.41
Rot. Bonds

About 2-bromo-1-chloro-3-methylbenzene

2-bromo-1-chloro-3-methylbenzene (PubChem CID 2735553) has the molecular formula C7H6BrCl and a molecular weight of 205.48 g/mol. Its IUPAC name is 2-bromo-1-chloro-3-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-chloro-3-methylbenzene
PubChem CID2735553
Molecular FormulaC7H6BrCl
Molecular Weight205.48 g/mol
Exact Mass203.93
IUPAC Name2-bromo-1-chloro-3-methylbenzene
SMILESCc1cccc(Cl)c1Br
InChIInChI=1S/C7H6BrCl/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3
InChIKeyADSIBTDRKLGGEO-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-chloro-3-methylbenzene?
The IUPAC name of 2-bromo-1-chloro-3-methylbenzene (CID 2735553) is 2-bromo-1-chloro-3-methylbenzene.
What is the SMILES notation for 2-bromo-1-chloro-3-methylbenzene?
The canonical SMILES for 2-bromo-1-chloro-3-methylbenzene is Cc1cccc(Cl)c1Br.
What is the InChIKey of 2-bromo-1-chloro-3-methylbenzene?
The InChIKey is ADSIBTDRKLGGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrCl/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3.
What are the key properties of 2-bromo-1-chloro-3-methylbenzene?
2-bromo-1-chloro-3-methylbenzene has a molecular weight of 205.48 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-chloro-3-methylbenzene is sourced from PubChem (CID 2735553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).