2-(1-chlorohexoxy)benzoyl chloride

C13H16Cl2O2 — CID 87921380

IUPAC2-(1-chlorohexoxy)benzoyl chloride
SMILESCCCCCC(Cl)Oc1ccccc1C(=O)Cl
InChIInChI=1S/C13H16Cl2O2/c1-2-3-4-9-12(14)17-11-8-6-5-7-10(11)13(15)16/h5-8,12H,2-4,9H2,1H3
InChIKeyDPNWLPLWBYTAAH-UHFFFAOYSA-N
MW275.18 g/mol
LogP4.59
Rot. Bonds7

About 2-(1-chlorohexoxy)benzoyl chloride

2-(1-chlorohexoxy)benzoyl chloride (PubChem CID 87921380) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.18 g/mol. Its IUPAC name is 2-(1-chlorohexoxy)benzoyl chloride.

Molecular Properties

Compound Name2-(1-chlorohexoxy)benzoyl chloride
PubChem CID87921380
Molecular FormulaC13H16Cl2O2
Molecular Weight275.18 g/mol
Exact Mass274.05
IUPAC Name2-(1-chlorohexoxy)benzoyl chloride
SMILESCCCCCC(Cl)Oc1ccccc1C(=O)Cl
InChIInChI=1S/C13H16Cl2O2/c1-2-3-4-9-12(14)17-11-8-6-5-7-10(11)13(15)16/h5-8,12H,2-4,9H2,1H3
InChIKeyDPNWLPLWBYTAAH-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 54.59
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-octan-2-yloxybenzoyl chloride
CID 76502840
2-[(2S)-octan-2-yl]oxybenzoyl chloride
CID 57274426
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-butan-2-yloxybenzoyl chloride
CID 134306055
2-propan-2-yloxybenzoyl chloride
CID 15921914
2-tetradecan-5-yloxybenzoic acid
CID 54162173
1-(2-heptan-2-yloxyphenyl)prop-2-yn-1-one
CID 89332847
bis(2-octan-2-yloxyphenyl) benzene-1,2-dicarboxylate
CID 175055883
1-heptadecan-2-yloxy-2-prop-1-en-2-ylbenzene
CID 142728021
2-(2-decoxyphenyl)benzoyl chloride
CID 88506217
pentadecan-6-yl 2-chlorobenzoate
CID 531611
2-[1-(dipentylamino)pentoxy]benzoic acid
CID 66774571

Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorohexoxy)benzoyl chloride?
The IUPAC name of 2-(1-chlorohexoxy)benzoyl chloride (CID 87921380) is 2-(1-chlorohexoxy)benzoyl chloride.
What is the SMILES notation for 2-(1-chlorohexoxy)benzoyl chloride?
The canonical SMILES for 2-(1-chlorohexoxy)benzoyl chloride is CCCCCC(Cl)Oc1ccccc1C(=O)Cl.
What is the InChIKey of 2-(1-chlorohexoxy)benzoyl chloride?
The InChIKey is DPNWLPLWBYTAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-2-3-4-9-12(14)17-11-8-6-5-7-10(11)13(15)16/h5-8,12H,2-4,9H2,1H3.
What are the key properties of 2-(1-chlorohexoxy)benzoyl chloride?
2-(1-chlorohexoxy)benzoyl chloride has a molecular weight of 275.18 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorohexoxy)benzoyl chloride is sourced from PubChem (CID 87921380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).