2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene

C10H12BrClO — CID 126987688

IUPAC2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene
SMILESCC(C)Oc1cccc(CCl)c1Br
InChIInChI=1S/C10H12BrClO/c1-7(2)13-9-5-3-4-8(6-12)10(9)11/h3-5,7H,6H2,1-2H3
InChIKeyAMXVKFZEAWJANJ-UHFFFAOYSA-N
MW263.56 g/mol
LogP3.98
Rot. Bonds3

About 2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene

2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene (PubChem CID 126987688) has the molecular formula C10H12BrClO and a molecular weight of 263.56 g/mol. Its IUPAC name is 2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene.

Molecular Properties

Compound Name2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene
PubChem CID126987688
Molecular FormulaC10H12BrClO
Molecular Weight263.56 g/mol
Exact Mass261.98
IUPAC Name2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene
SMILESCC(C)Oc1cccc(CCl)c1Br
InChIInChI=1S/C10H12BrClO/c1-7(2)13-9-5-3-4-8(6-12)10(9)11/h3-5,7H,6H2,1-2H3
InChIKeyAMXVKFZEAWJANJ-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.56
LogP ≤ 53.98
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-bromo-1,3-di(propan-2-yloxy)benzene
CID 102493711
[2-bromo-3-(chloromethyl)phenoxy]-trimethylsilane
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4-bromo-2-(chloromethyl)-1-propan-2-yloxybenzene
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1-(chloromethyl)-2-[1-[2-(chloromethyl)phenoxy]ethoxy]benzene
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1-(chloromethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54957914
1-(methoxymethyl)-2-propan-2-yloxybenzene
CID 154665726
1-(chloromethyl)-3-ethoxy-2-(2-methylpropoxy)benzene
CID 43366782
2-(2-bromo-6-propan-2-yloxyphenyl)acetic acid
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2-(2-propan-2-yloxyphenyl)ethanamine
CID 22379502
1-(3-bromophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]methanamine
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CID 78977002

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene?
The IUPAC name of 2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene (CID 126987688) is 2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene.
What is the SMILES notation for 2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene?
The canonical SMILES for 2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene is CC(C)Oc1cccc(CCl)c1Br.
What is the InChIKey of 2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene?
The InChIKey is AMXVKFZEAWJANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO/c1-7(2)13-9-5-3-4-8(6-12)10(9)11/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene?
2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene has a molecular weight of 263.56 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(chloromethyl)-3-propan-2-yloxybenzene is sourced from PubChem (CID 126987688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).