1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene

C8H7Br2Cl — CID 131612961

IUPAC1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene
SMILESCc1c(Cl)cc(CBr)cc1Br
InChIInChI=1S/C8H7Br2Cl/c1-5-7(10)2-6(4-9)3-8(5)11/h2-3H,4H2,1H3
InChIKeyNPVHVODNOIJRCY-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.31
Rot. Bonds1

About 1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene

1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene (PubChem CID 131612961) has the molecular formula C8H7Br2Cl and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene
PubChem CID131612961
Molecular FormulaC8H7Br2Cl
Molecular Weight298.41 g/mol
Exact Mass295.86
IUPAC Name1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene
SMILESCc1c(Cl)cc(CBr)cc1Br
InChIInChI=1S/C8H7Br2Cl/c1-5-7(10)2-6(4-9)3-8(5)11/h2-3H,4H2,1H3
InChIKeyNPVHVODNOIJRCY-UHFFFAOYSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.31
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

3-Bromo-5-chlorotoluene
CID 10774638
2-Bromo-6-chlorotoluene
CID 123552
1-Bromo-2-(bromomethyl)-3-chlorobenzene
CID 2756872
1-Bromo-3-(bromomethyl)-5-chlorobenzene
CID 22324264
1-Bromo-3-chloro-5-(propan-2-yl)benzene
CID 67988281
1-Bromo-2-(2-bromoethyl)-3-chlorobenzene
CID 130505859
4-Bromo-2-(1-bromoethyl)-1-chlorobenzene
CID 155101393
1-Bromo-2-(1-bromoethyl)-4-chlorobenzene
CID 165368615
1-Bromo-3-chloro-5-ethynylbenzene
CID 20515241
1-Bromo-4-chloro-2-(chloromethyl)-5-methylbenzene
CID 122164035
1-Bromo-2-(bromomethyl)-4-chloro-5-methylbenzene
CID 124251383
1-Bromo-3-chloro-2-(prop-2-en-1-yl)benzene
CID 130505915

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene?
The IUPAC name of 1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene (CID 131612961) is 1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene.
What is the SMILES notation for 1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene?
The canonical SMILES for 1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene is Cc1c(Cl)cc(CBr)cc1Br.
What is the InChIKey of 1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene?
The InChIKey is NPVHVODNOIJRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2Cl/c1-5-7(10)2-6(4-9)3-8(5)11/h2-3H,4H2,1H3.
What are the key properties of 1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene?
1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene has a molecular weight of 298.41 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(bromomethyl)-3-chloro-2-methylbenzene is sourced from PubChem (CID 131612961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).