3-bromo-5-(3-chloropropyl)benzoic acid

C10H10BrClO2 — CID 134625499

IUPAC3-bromo-5-(3-chloropropyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(CCCCl)c1
InChIInChI=1S/C10H10BrClO2/c11-9-5-7(2-1-3-12)4-8(6-9)10(13)14/h4-6H,1-3H2,(H,13,14)
InChIKeyRTPCISJHDUAIGK-UHFFFAOYSA-N
MW277.54 g/mol
LogP3.32
Rot. Bonds4

About 3-bromo-5-(3-chloropropyl)benzoic acid

3-bromo-5-(3-chloropropyl)benzoic acid (PubChem CID 134625499) has the molecular formula C10H10BrClO2 and a molecular weight of 277.54 g/mol. Its IUPAC name is 3-bromo-5-(3-chloropropyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(3-chloropropyl)benzoic acid
PubChem CID134625499
Molecular FormulaC10H10BrClO2
Molecular Weight277.54 g/mol
Exact Mass275.96
IUPAC Name3-bromo-5-(3-chloropropyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(CCCCl)c1
InChIInChI=1S/C10H10BrClO2/c11-9-5-7(2-1-3-12)4-8(6-9)10(13)14/h4-6H,1-3H2,(H,13,14)
InChIKeyRTPCISJHDUAIGK-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

methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
1-bromo-3-chloro-5-(3-chloropropyl)benzene
CID 53403284
3-bromo-5-(2-oxopropyl)benzoic acid
CID 130980165
3,5-dihexylbenzoic acid
CID 141246135
1-[3-bromo-5-(hydroxymethyl)phenyl]-3-chloropropan-1-one
CID 134615536
ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125
3-carboxy-5-pentylbenzoate
CID 59222613
ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate
CID 134645353
3-bromo-5-(3-bromopropanoyl)benzoic acid
CID 134625471
4-(3-chloropropyl)benzoyl chloride
CID 86624859
1,3,5-tris(4-chlorobutyl)benzene
CID 134887836
2-[4-bromo-3-(3-chloropropyl)phenyl]acetic acid
CID 134627858

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-chloropropyl)benzoic acid?
The IUPAC name of 3-bromo-5-(3-chloropropyl)benzoic acid (CID 134625499) is 3-bromo-5-(3-chloropropyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(3-chloropropyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(3-chloropropyl)benzoic acid is O=C(O)c1cc(Br)cc(CCCCl)c1.
What is the InChIKey of 3-bromo-5-(3-chloropropyl)benzoic acid?
The InChIKey is RTPCISJHDUAIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClO2/c11-9-5-7(2-1-3-12)4-8(6-9)10(13)14/h4-6H,1-3H2,(H,13,14).
What are the key properties of 3-bromo-5-(3-chloropropyl)benzoic acid?
3-bromo-5-(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-5-(3-chloropropyl)benzoic acid is sourced from PubChem (CID 134625499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).