2-bromo-2-(3,4-dichlorophenyl)acetate

C8H4BrCl2O2- — CID 18951153

IUPAC2-bromo-2-(3,4-dichlorophenyl)acetate
SMILESO=C([O-])C(Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H5BrCl2O2/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7H,(H,12,13)/p-1
InChIKeyIACGHLYHQNBYMP-UHFFFAOYSA-M
MW282.93 g/mol
LogP2.18
Rot. Bonds2

About 2-bromo-2-(3,4-dichlorophenyl)acetate

2-bromo-2-(3,4-dichlorophenyl)acetate (PubChem CID 18951153) has the molecular formula C8H4BrCl2O2- and a molecular weight of 282.93 g/mol. Its IUPAC name is 2-bromo-2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name2-bromo-2-(3,4-dichlorophenyl)acetate
PubChem CID18951153
Molecular FormulaC8H4BrCl2O2-
Molecular Weight282.93 g/mol
Exact Mass280.88
IUPAC Name2-bromo-2-(3,4-dichlorophenyl)acetate
SMILESO=C([O-])C(Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H5BrCl2O2/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7H,(H,12,13)/p-1
InChIKeyIACGHLYHQNBYMP-UHFFFAOYSA-M
XLogP2.18
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.93
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-1-(dimethylamino)propan-2-one;hydrochloride
CID 71239032
(2S)-2-bromo-2-phenylacetate
CID 7000043
1-bromo-1-(4-chloro-3-sulfanylphenyl)propan-2-one
CID 89108281
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)acetate;hydrochloride
CID 155903191
1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene
CID 159143973
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
(R)-(3,4-dichlorophenyl)-phenylmethanol
CID 7153278
1-bromo-1-(4-chloro-3-ethoxyphenyl)propan-2-one
CID 131452626
2-chloro-3-(3,4-dichlorophenyl)butanoic acid
CID 83662565
methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2-dichlorobenzene
CID 107991747
(3,4-dichlorophenyl)-hydroxymethanesulfonic acid
CID 103574429

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3,4-dichlorophenyl)acetate?
The IUPAC name of 2-bromo-2-(3,4-dichlorophenyl)acetate (CID 18951153) is 2-bromo-2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for 2-bromo-2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for 2-bromo-2-(3,4-dichlorophenyl)acetate is O=C([O-])C(Br)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-bromo-2-(3,4-dichlorophenyl)acetate?
The InChIKey is IACGHLYHQNBYMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5BrCl2O2/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7H,(H,12,13)/p-1.
What are the key properties of 2-bromo-2-(3,4-dichlorophenyl)acetate?
2-bromo-2-(3,4-dichlorophenyl)acetate has a molecular weight of 282.93 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 18951153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).