1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene

C14H12BrClO — CID 63565881

IUPAC1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene
SMILESCc1cc(CCl)ccc1Oc1ccc(Br)cc1
InChIInChI=1S/C14H12BrClO/c1-10-8-11(9-16)2-7-14(10)17-13-5-3-12(15)4-6-13/h2-8H,9H2,1H3
InChIKeyJKTFHBHRYIRSGK-UHFFFAOYSA-N
MW311.61 g/mol
LogP5.29
Rot. Bonds3

About 1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene

1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene (PubChem CID 63565881) has the molecular formula C14H12BrClO and a molecular weight of 311.61 g/mol. Its IUPAC name is 1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene
PubChem CID63565881
Molecular FormulaC14H12BrClO
Molecular Weight311.61 g/mol
Exact Mass309.98
IUPAC Name1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene
SMILESCc1cc(CCl)ccc1Oc1ccc(Br)cc1
InChIInChI=1S/C14H12BrClO/c1-10-8-11(9-16)2-7-14(10)17-13-5-3-12(15)4-6-13/h2-8H,9H2,1H3
InChIKeyJKTFHBHRYIRSGK-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.61
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene
CID 105405984
2,4-dibromo-1-[4-(chloromethyl)-2-methylphenoxy]benzene
CID 64720664
[3-(4-bromophenoxy)-4-methylphenyl]methanamine
CID 105406673
[3-methyl-4-(4-methylphenoxy)phenyl]methanamine
CID 55025691
4-(chloromethyl)-1-(2-fluorophenoxy)-2-methylbenzene
CID 63565705
2-(4-bromo-3-methylphenoxy)-5-(chloromethyl)benzonitrile
CID 114063708
4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
CID 63567497
2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene
CID 28947286
[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methanol
CID 63540802
[4-(4-chloro-2-methylphenoxy)phenyl]methanol
CID 28946141
4-(chloromethyl)-2-methyl-1-[2-(trifluoromethyl)phenoxy]benzene
CID 63567308
4-(chloromethyl)-2-methyl-1-prop-2-enoxybenzene
CID 22242077

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene?
The IUPAC name of 1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene (CID 63565881) is 1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene.
What is the SMILES notation for 1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene?
The canonical SMILES for 1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene is Cc1cc(CCl)ccc1Oc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene?
The InChIKey is JKTFHBHRYIRSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO/c1-10-8-11(9-16)2-7-14(10)17-13-5-3-12(15)4-6-13/h2-8H,9H2,1H3.
What are the key properties of 1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene?
1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene has a molecular weight of 311.61 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene is sourced from PubChem (CID 63565881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).