3-bromo-2-(3-chloropropyl)benzoic acid

C10H10BrClO2 — CID 134625117

IUPAC3-bromo-2-(3-chloropropyl)benzoic acid
SMILESO=C(O)c1cccc(Br)c1CCCCl
InChIInChI=1S/C10H10BrClO2/c11-9-5-1-3-8(10(13)14)7(9)4-2-6-12/h1,3,5H,2,4,6H2,(H,13,14)
InChIKeyKOZNZAMLRNDBMW-UHFFFAOYSA-N
MW277.54 g/mol
LogP3.32
Rot. Bonds4

About 3-bromo-2-(3-chloropropyl)benzoic acid

3-bromo-2-(3-chloropropyl)benzoic acid (PubChem CID 134625117) has the molecular formula C10H10BrClO2 and a molecular weight of 277.54 g/mol. Its IUPAC name is 3-bromo-2-(3-chloropropyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(3-chloropropyl)benzoic acid
PubChem CID134625117
Molecular FormulaC10H10BrClO2
Molecular Weight277.54 g/mol
Exact Mass275.96
IUPAC Name3-bromo-2-(3-chloropropyl)benzoic acid
SMILESO=C(O)c1cccc(Br)c1CCCCl
InChIInChI=1S/C10H10BrClO2/c11-9-5-1-3-8(10(13)14)7(9)4-2-6-12/h1,3,5H,2,4,6H2,(H,13,14)
InChIKeyKOZNZAMLRNDBMW-UHFFFAOYSA-N
XLogP3.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-bromo-2-(3-chloropropyl)phenyl]prop-2-enoic acid
CID 134625122
3-bromo-2-[(5-chloro-2,4-dimethylphenoxy)methyl]benzoic acid
CID 121367474
ethyl 2-[3-bromo-2-(3-chloropropyl)phenyl]acetate
CID 134632812
3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659367
3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]benzoic acid
CID 144783930
3-bromo-2-hydroxybenzoic acid
CID 520927
2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
1-(3-bromo-2-ethylphenyl)-3-chloropropan-1-one
CID 118807664
S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate
CID 87972530
bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone
CID 67067064
3-bromo-2-propylbenzamide
CID 69458474

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-chloropropyl)benzoic acid?
The IUPAC name of 3-bromo-2-(3-chloropropyl)benzoic acid (CID 134625117) is 3-bromo-2-(3-chloropropyl)benzoic acid.
What is the SMILES notation for 3-bromo-2-(3-chloropropyl)benzoic acid?
The canonical SMILES for 3-bromo-2-(3-chloropropyl)benzoic acid is O=C(O)c1cccc(Br)c1CCCCl.
What is the InChIKey of 3-bromo-2-(3-chloropropyl)benzoic acid?
The InChIKey is KOZNZAMLRNDBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c11-9-5-1-3-8(10(13)14)7(9)4-2-6-12/h1,3,5H,2,4,6H2,(H,13,14).
What are the key properties of 3-bromo-2-(3-chloropropyl)benzoic acid?
3-bromo-2-(3-chloropropyl)benzoic acid has a molecular weight of 277.54 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3-chloropropyl)benzoic acid is sourced from PubChem (CID 134625117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).