1,2-dibromo-3-(chloromethyl)-4-methylbenzene

C8H7Br2Cl — CID 171002958

IUPAC1,2-dibromo-3-(chloromethyl)-4-methylbenzene
SMILESCc1ccc(Br)c(Br)c1CCl
InChIInChI=1S/C8H7Br2Cl/c1-5-2-3-7(9)8(10)6(5)4-11/h2-3H,4H2,1H3
InChIKeyKWWYTAXBKTWJHV-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.26
Rot. Bonds1

About 1,2-dibromo-3-(chloromethyl)-4-methylbenzene

1,2-dibromo-3-(chloromethyl)-4-methylbenzene (PubChem CID 171002958) has the molecular formula C8H7Br2Cl and a molecular weight of 298.41 g/mol. Its IUPAC name is 1,2-dibromo-3-(chloromethyl)-4-methylbenzene.

Molecular Properties

Compound Name1,2-dibromo-3-(chloromethyl)-4-methylbenzene
PubChem CID171002958
Molecular FormulaC8H7Br2Cl
Molecular Weight298.41 g/mol
Exact Mass295.86
IUPAC Name1,2-dibromo-3-(chloromethyl)-4-methylbenzene
SMILESCc1ccc(Br)c(Br)c1CCl
InChIInChI=1S/C8H7Br2Cl/c1-5-2-3-7(9)8(10)6(5)4-11/h2-3H,4H2,1H3
InChIKeyKWWYTAXBKTWJHV-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
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

methyl 2-(3-bromo-2,6-dimethylphenyl)acetate
CID 67498507
1,2-dibromo-3-methoxy-4-methylbenzene
CID 54359469
1-bromo-3-(bromomethyl)-2,4-dimethylbenzene
CID 131618742
2-chloro-3-(chloromethyl)-1-methoxy-4-methylbenzene
CID 171008417
1-bromo-2-(bromomethyl)-3-chloro-4-methylbenzene
CID 131612949
methyl 2-(chloromethyl)-3,6-dimethylbenzoate
CID 171019324
methyl 2-(2-bromo-3-chloro-6-methylphenyl)acetate
CID 171011025
(2-bromo-3-chloro-6-methylphenyl)methanol
CID 131628561
2-(chloromethyl)-3,6-dimethylbenzoic acid
CID 171021941
1-bromo-2-ethyl-3,4-dimethylbenzene
CID 141218396
methyl 2-[2-(chloromethyl)-6-methoxy-3-methylphenyl]acetate
CID 171023020
O-[(6-bromo-2,3-dimethylphenyl)methyl]hydroxylamine
CID 117331835

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-3-(chloromethyl)-4-methylbenzene?
The IUPAC name of 1,2-dibromo-3-(chloromethyl)-4-methylbenzene (CID 171002958) is 1,2-dibromo-3-(chloromethyl)-4-methylbenzene.
What is the SMILES notation for 1,2-dibromo-3-(chloromethyl)-4-methylbenzene?
The canonical SMILES for 1,2-dibromo-3-(chloromethyl)-4-methylbenzene is Cc1ccc(Br)c(Br)c1CCl.
What is the InChIKey of 1,2-dibromo-3-(chloromethyl)-4-methylbenzene?
The InChIKey is KWWYTAXBKTWJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2Cl/c1-5-2-3-7(9)8(10)6(5)4-11/h2-3H,4H2,1H3.
What are the key properties of 1,2-dibromo-3-(chloromethyl)-4-methylbenzene?
1,2-dibromo-3-(chloromethyl)-4-methylbenzene has a molecular weight of 298.41 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-3-(chloromethyl)-4-methylbenzene is sourced from PubChem (CID 171002958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).