1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one

C10H10BrClO2 — CID 131117385

IUPAC1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(O)cc1CBr
InChIInChI=1S/C10H10BrClO2/c1-6(13)10(12)9-3-2-8(14)4-7(9)5-11/h2-4,10,14H,5H2,1H3
InChIKeyVRIVHFKHLSSOSO-UHFFFAOYSA-N
MW277.55 g/mol
LogP3.16
Rot. Bonds3

About 1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one

1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one (PubChem CID 131117385) has the molecular formula C10H10BrClO2 and a molecular weight of 277.55 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one
PubChem CID131117385
Molecular FormulaC10H10BrClO2
Molecular Weight277.55 g/mol
Exact Mass275.96
IUPAC Name1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(O)cc1CBr
InChIInChI=1S/C10H10BrClO2/c1-6(13)10(12)9-3-2-8(14)4-7(9)5-11/h2-4,10,14H,5H2,1H3
InChIKeyVRIVHFKHLSSOSO-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-(2-chloro-4-hydroxyphenyl)propan-2-one
CID 131092330
1-[2-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]-1-chloropropan-2-one
CID 166640502
1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
CID 131028955
1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
CID 130837007
2-[2-(1-chloro-2-oxopropyl)-4-hydroxyphenyl]-2-hydroxyacetic acid
CID 134657321
1-chloro-1-[4-(difluoromethyl)-2-hydroxyphenyl]propan-2-one
CID 131394353
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269
1-[5-(bromomethyl)-2-methylsulfanylphenyl]-1-chloropropan-2-one
CID 131405759
2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 170837532
1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
CID 118826731
1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 118804167
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one (CID 131117385) is 1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1ccc(O)cc1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one?
The InChIKey is VRIVHFKHLSSOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c1-6(13)10(12)9-3-2-8(14)4-7(9)5-11/h2-4,10,14H,5H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one?
1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one has a molecular weight of 277.55 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one is sourced from PubChem (CID 131117385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).