2-bromo-1-(chloromethyl)-4-methoxybenzene

C8H8BrClO — CID 18624207

IUPAC2-bromo-1-(chloromethyl)-4-methoxybenzene
SMILESCOc1ccc(CCl)c(Br)c1
InChIInChI=1S/C8H8BrClO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,5H2,1H3
InChIKeyZNHQWIUVDRRBOV-UHFFFAOYSA-N
MW235.51 g/mol
LogP3.20
Rot. Bonds2

About 2-bromo-1-(chloromethyl)-4-methoxybenzene

2-bromo-1-(chloromethyl)-4-methoxybenzene (PubChem CID 18624207) has the molecular formula C8H8BrClO and a molecular weight of 235.51 g/mol. Its IUPAC name is 2-bromo-1-(chloromethyl)-4-methoxybenzene.

Molecular Properties

Compound Name2-bromo-1-(chloromethyl)-4-methoxybenzene
PubChem CID18624207
Molecular FormulaC8H8BrClO
Molecular Weight235.51 g/mol
Exact Mass233.94
IUPAC Name2-bromo-1-(chloromethyl)-4-methoxybenzene
SMILESCOc1ccc(CCl)c(Br)c1
InChIInChI=1S/C8H8BrClO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,5H2,1H3
InChIKeyZNHQWIUVDRRBOV-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.51
LogP ≤ 53.20
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-(2-chloroethyl)-4-methoxybenzene
CID 130534302
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
2-bromo-4-methoxy-1-(2-methylpropyl)benzene
CID 59138230
2-bromo-1-[2-(chloromethyl)phenoxy]-4-methoxybenzene
CID 104708026
2-bromo-1-[5-(2-bromo-4-methoxyphenyl)-2,4-dimethylpentyl]-4-methoxybenzene
CID 21039854
3-(2-bromo-4-methoxyphenyl)propan-1-amine
CID 82622371
2-(2-bromo-4-methoxyphenyl)ethanethioamide
CID 83321838
2-bromo-1-(chloromethyl)-4-(2-chloro-5-methylphenoxy)benzene
CID 114060625
N-[2-(2-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 166424763
2-bromo-4-methoxy-1-(propan-2-ylsulfanylmethyl)benzene
CID 117221433
(2-bromo-4-methoxyphenyl)methanesulfinic acid
CID 174497645
1-bromo-3-(chloromethyl)-2-[(2-fluoro-4-methoxyphenyl)methoxy]benzene
CID 102877189

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(chloromethyl)-4-methoxybenzene?
The IUPAC name of 2-bromo-1-(chloromethyl)-4-methoxybenzene (CID 18624207) is 2-bromo-1-(chloromethyl)-4-methoxybenzene.
What is the SMILES notation for 2-bromo-1-(chloromethyl)-4-methoxybenzene?
The canonical SMILES for 2-bromo-1-(chloromethyl)-4-methoxybenzene is COc1ccc(CCl)c(Br)c1.
What is the InChIKey of 2-bromo-1-(chloromethyl)-4-methoxybenzene?
The InChIKey is ZNHQWIUVDRRBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,5H2,1H3.
What are the key properties of 2-bromo-1-(chloromethyl)-4-methoxybenzene?
2-bromo-1-(chloromethyl)-4-methoxybenzene has a molecular weight of 235.51 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(chloromethyl)-4-methoxybenzene is sourced from PubChem (CID 18624207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).