(3-chlorophenyl) 2-bromopropanoate

C9H8BrClO2 — CID 87059196

IUPAC(3-chlorophenyl) 2-bromopropanoate
SMILESCC(Br)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C9H8BrClO2/c1-6(10)9(12)13-8-4-2-3-7(11)5-8/h2-6H,1H3
InChIKeyNRGJWPHAZBJZLL-UHFFFAOYSA-N
MW263.52 g/mol
LogP3.03
Rot. Bonds2

About (3-chlorophenyl) 2-bromopropanoate

(3-chlorophenyl) 2-bromopropanoate (PubChem CID 87059196) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is (3-chlorophenyl) 2-bromopropanoate.

Molecular Properties

Compound Name(3-chlorophenyl) 2-bromopropanoate
PubChem CID87059196
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name(3-chlorophenyl) 2-bromopropanoate
SMILESCC(Br)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C9H8BrClO2/c1-6(10)9(12)13-8-4-2-3-7(11)5-8/h2-6H,1H3
InChIKeyNRGJWPHAZBJZLL-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl) 2-methylpentanoate
CID 78777176
1-chloro-3-propan-2-yloxybenzene;hydrazine
CID 174829987
[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156683901
(3-chlorophenyl) N-pentan-2-ylcarbamate
CID 174677253
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
(3-chlorophenyl) 3-methylbut-2-enoate
CID 12733013
2-(3-chlorophenoxy)propanehydrazide
CID 2832641
(3-chlorophenyl) propyl carbonate
CID 91713194
(3-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777150
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) prop-2-enoate
CID 10241458
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2-bromopropanoate?
The IUPAC name of (3-chlorophenyl) 2-bromopropanoate (CID 87059196) is (3-chlorophenyl) 2-bromopropanoate.
What is the SMILES notation for (3-chlorophenyl) 2-bromopropanoate?
The canonical SMILES for (3-chlorophenyl) 2-bromopropanoate is CC(Br)C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 2-bromopropanoate?
The InChIKey is NRGJWPHAZBJZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c1-6(10)9(12)13-8-4-2-3-7(11)5-8/h2-6H,1H3.
What are the key properties of (3-chlorophenyl) 2-bromopropanoate?
(3-chlorophenyl) 2-bromopropanoate has a molecular weight of 263.52 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2-bromopropanoate is sourced from PubChem (CID 87059196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).