1-bromo-3-(1-chloroethyl)-5-methylbenzene

C9H10BrCl — CID 130132226

IUPAC1-bromo-3-(1-chloroethyl)-5-methylbenzene
SMILESCc1cc(Br)cc(C(C)Cl)c1
InChIInChI=1S/C9H10BrCl/c1-6-3-8(7(2)11)5-9(10)4-6/h3-5,7H,1-2H3
InChIKeyGIPVSHIMVJJVLY-UHFFFAOYSA-N
MW233.54 g/mol
LogP4.06
Rot. Bonds1

About 1-bromo-3-(1-chloroethyl)-5-methylbenzene

1-bromo-3-(1-chloroethyl)-5-methylbenzene (PubChem CID 130132226) has the molecular formula C9H10BrCl and a molecular weight of 233.54 g/mol. Its IUPAC name is 1-bromo-3-(1-chloroethyl)-5-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-(1-chloroethyl)-5-methylbenzene
PubChem CID130132226
Molecular FormulaC9H10BrCl
Molecular Weight233.54 g/mol
Exact Mass231.97
IUPAC Name1-bromo-3-(1-chloroethyl)-5-methylbenzene
SMILESCc1cc(Br)cc(C(C)Cl)c1
InChIInChI=1S/C9H10BrCl/c1-6-3-8(7(2)11)5-9(10)4-6/h3-5,7H,1-2H3
InChIKeyGIPVSHIMVJJVLY-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.54
LogP ≤ 54.06
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

1-(3-bromo-5-methylphenyl)ethanol
CID 84680750
3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol
CID 170829300
1-bromo-3,5-dimethylbenzene;methane;1,3,5-trimethylbenzene
CID 159079937
1-bromo-3,5-dimethylbenzene;ethane
CID 144646164
1-bromo-3-(1-bromo-2,2,2-trifluoroethyl)-5-methylbenzene
CID 130132223
(3-bromo-5-methylphenyl)-cyclobutylmethanamine
CID 112631023
2-(3-bromo-5-methylphenyl)-2-fluoroethanol
CID 178200098
(1R)-1-(3-bromo-5-methylphenyl)prop-2-en-1-amine
CID 130663763
1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine
CID 104995623
1-bromo-3-[(5-bromo-2-methoxyphenyl)-chloromethyl]-5-methylbenzene
CID 113460980
(2S)-2-amino-2-(3-bromo-5-methylphenyl)acetic acid
CID 130864981
(3-bromo-5-methylphenyl)-(3,5-difluorophenyl)methanol
CID 115793225

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1-chloroethyl)-5-methylbenzene?
The IUPAC name of 1-bromo-3-(1-chloroethyl)-5-methylbenzene (CID 130132226) is 1-bromo-3-(1-chloroethyl)-5-methylbenzene.
What is the SMILES notation for 1-bromo-3-(1-chloroethyl)-5-methylbenzene?
The canonical SMILES for 1-bromo-3-(1-chloroethyl)-5-methylbenzene is Cc1cc(Br)cc(C(C)Cl)c1.
What is the InChIKey of 1-bromo-3-(1-chloroethyl)-5-methylbenzene?
The InChIKey is GIPVSHIMVJJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrCl/c1-6-3-8(7(2)11)5-9(10)4-6/h3-5,7H,1-2H3.
What are the key properties of 1-bromo-3-(1-chloroethyl)-5-methylbenzene?
1-bromo-3-(1-chloroethyl)-5-methylbenzene has a molecular weight of 233.54 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1-chloroethyl)-5-methylbenzene is sourced from PubChem (CID 130132226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).