2-bromo-5-hexoxybenzoyl chloride

C13H16BrClO2 — CID 142644449

IUPAC2-bromo-5-hexoxybenzoyl chloride
SMILESCCCCCCOc1ccc(Br)c(C(=O)Cl)c1
InChIInChI=1S/C13H16BrClO2/c1-2-3-4-5-8-17-10-6-7-12(14)11(9-10)13(15)16/h6-7,9H,2-5,8H2,1H3
InChIKeyJTAHXKDMQMGNNK-UHFFFAOYSA-N
MW319.63 g/mol
LogP4.79
Rot. Bonds7

About 2-bromo-5-hexoxybenzoyl chloride

2-bromo-5-hexoxybenzoyl chloride (PubChem CID 142644449) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is 2-bromo-5-hexoxybenzoyl chloride.

Molecular Properties

Compound Name2-bromo-5-hexoxybenzoyl chloride
PubChem CID142644449
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Name2-bromo-5-hexoxybenzoyl chloride
SMILESCCCCCCOc1ccc(Br)c(C(=O)Cl)c1
InChIInChI=1S/C13H16BrClO2/c1-2-3-4-5-8-17-10-6-7-12(14)11(9-10)13(15)16/h6-7,9H,2-5,8H2,1H3
InChIKeyJTAHXKDMQMGNNK-UHFFFAOYSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
2,5-di(tridecoxy)benzene-1,4-dicarbonyl chloride
CID 101166018
2,5-didodecoxybenzoic acid
CID 168826367
2-amino-5-heptoxybenzoic acid
CID 54888058
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
CID 11757389
1-bromo-2-iodo-4-octoxybenzene
CID 170320644
1-bromo-4-decoxy-2-iodobenzene
CID 122369744
bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
CID 101117995
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-hexoxybenzoyl chloride?
The IUPAC name of 2-bromo-5-hexoxybenzoyl chloride (CID 142644449) is 2-bromo-5-hexoxybenzoyl chloride.
What is the SMILES notation for 2-bromo-5-hexoxybenzoyl chloride?
The canonical SMILES for 2-bromo-5-hexoxybenzoyl chloride is CCCCCCOc1ccc(Br)c(C(=O)Cl)c1.
What is the InChIKey of 2-bromo-5-hexoxybenzoyl chloride?
The InChIKey is JTAHXKDMQMGNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c1-2-3-4-5-8-17-10-6-7-12(14)11(9-10)13(15)16/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 2-bromo-5-hexoxybenzoyl chloride?
2-bromo-5-hexoxybenzoyl chloride has a molecular weight of 319.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-hexoxybenzoyl chloride is sourced from PubChem (CID 142644449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).