3-(chloromethyl)-4-ethylbenzene-1,2-diol

C9H11ClO2 — CID 154435867

IUPAC3-(chloromethyl)-4-ethylbenzene-1,2-diol
SMILESCCc1ccc(O)c(O)c1CCl
InChIInChI=1S/C9H11ClO2/c1-2-6-3-4-8(11)9(12)7(6)5-10/h3-4,11-12H,2,5H2,1H3
InChIKeyOODYFQHSTLFEJG-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.40
Rot. Bonds2

About 3-(chloromethyl)-4-ethylbenzene-1,2-diol

3-(chloromethyl)-4-ethylbenzene-1,2-diol (PubChem CID 154435867) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethylbenzene-1,2-diol.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethylbenzene-1,2-diol
PubChem CID154435867
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name3-(chloromethyl)-4-ethylbenzene-1,2-diol
SMILESCCc1ccc(O)c(O)c1CCl
InChIInChI=1S/C9H11ClO2/c1-2-6-3-4-8(11)9(12)7(6)5-10/h3-4,11-12H,2,5H2,1H3
InChIKeyOODYFQHSTLFEJG-UHFFFAOYSA-N
XLogP2.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

7-(chloromethyl)-6-ethyl-1-benzothiophen-3-ol
CID 130987982
4-ethyl-3-iodobenzene-1,2-diol
CID 118010885
3-(2,3,4-triethylphenyl)benzene-1,2,4-triol
CID 101303394
2-(3-ethyl-2,4-dihydroxyphenyl)acetaldehyde
CID 87795646
benzene-1,2,3,4-tetrol;butan-2-one
CID 174644539
benzene-1,2,3,4-tetrol;methanol
CID 174976921
3-(2,6-diethyl-3-hydroxyphenyl)benzene-1,2-diol
CID 101303216
7-(chloromethyl)-6-ethyl-2-methyl-1-benzothiophene
CID 130870579
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
3-butyl-4-ethyl-2-pentylphenol
CID 66866292
dichloro-[2-(chloromethyl)-3-ethylphenyl]-methylsilane
CID 67799745
3-(3,4-diethylphenyl)-4-ethylbenzene-1,2-diol
CID 101302818

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethylbenzene-1,2-diol?
The IUPAC name of 3-(chloromethyl)-4-ethylbenzene-1,2-diol (CID 154435867) is 3-(chloromethyl)-4-ethylbenzene-1,2-diol.
What is the SMILES notation for 3-(chloromethyl)-4-ethylbenzene-1,2-diol?
The canonical SMILES for 3-(chloromethyl)-4-ethylbenzene-1,2-diol is CCc1ccc(O)c(O)c1CCl.
What is the InChIKey of 3-(chloromethyl)-4-ethylbenzene-1,2-diol?
The InChIKey is OODYFQHSTLFEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-2-6-3-4-8(11)9(12)7(6)5-10/h3-4,11-12H,2,5H2,1H3.
What are the key properties of 3-(chloromethyl)-4-ethylbenzene-1,2-diol?
3-(chloromethyl)-4-ethylbenzene-1,2-diol has a molecular weight of 186.64 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethylbenzene-1,2-diol is sourced from PubChem (CID 154435867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).