[chloro(ethenoxy)methyl]benzene

C9H9ClO — CID 175176601

IUPAC[chloro(ethenoxy)methyl]benzene
SMILESC=COC(Cl)c1ccccc1
InChIInChI=1S/C9H9ClO/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7,9H,1H2
InChIKeyHQPWWTCHIJWKJQ-UHFFFAOYSA-N
MW168.62 g/mol
LogP3.08
Rot. Bonds3

About [chloro(ethenoxy)methyl]benzene

[chloro(ethenoxy)methyl]benzene (PubChem CID 175176601) has the molecular formula C9H9ClO and a molecular weight of 168.62 g/mol. Its IUPAC name is [chloro(ethenoxy)methyl]benzene.

Molecular Properties

Compound Name[chloro(ethenoxy)methyl]benzene
PubChem CID175176601
Molecular FormulaC9H9ClO
Molecular Weight168.62 g/mol
Exact Mass168.03
IUPAC Name[chloro(ethenoxy)methyl]benzene
SMILESC=COC(Cl)c1ccccc1
InChIInChI=1S/C9H9ClO/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7,9H,1H2
InChIKeyHQPWWTCHIJWKJQ-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[ethenoxy(phenyl)methyl]benzene
CID 11401563
[(1R)-1-chloroprop-2-enyl]benzene
CID 94848346
1-chloroprop-2-enylbenzene
CID 11768772
1-ethenoxyprop-2-ynylbenzene
CID 71418172
[(1R)-1-ethenoxybutyl]benzene
CID 11469385
[(E)-4-ethenoxypent-2-en-2-yl]benzene
CID 134840505
dichloromethylbenzene;ethene
CID 157063786
dichloromethylbenzene
CID 7411
[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330
penta-1,4-dien-3-ylbenzene
CID 15879286
(1-chloro-3-prop-2-enoxypropyl)benzene
CID 14388087
[buta-1,3-dienoxy(phenyl)methyl]benzene
CID 118966153

Frequently Asked Questions

What is the IUPAC name of [chloro(ethenoxy)methyl]benzene?
The IUPAC name of [chloro(ethenoxy)methyl]benzene (CID 175176601) is [chloro(ethenoxy)methyl]benzene.
What is the SMILES notation for [chloro(ethenoxy)methyl]benzene?
The canonical SMILES for [chloro(ethenoxy)methyl]benzene is C=COC(Cl)c1ccccc1.
What is the InChIKey of [chloro(ethenoxy)methyl]benzene?
The InChIKey is HQPWWTCHIJWKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7,9H,1H2.
What are the key properties of [chloro(ethenoxy)methyl]benzene?
[chloro(ethenoxy)methyl]benzene has a molecular weight of 168.62 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(ethenoxy)methyl]benzene is sourced from PubChem (CID 175176601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).