4-[chloro(phenyl)methyl]benzene-1,3-diol

C13H11ClO2 — CID 66729340

IUPAC4-[chloro(phenyl)methyl]benzene-1,3-diol
SMILESOc1ccc(C(Cl)c2ccccc2)c(O)c1
InChIInChI=1S/C13H11ClO2/c14-13(9-4-2-1-3-5-9)11-7-6-10(15)8-12(11)16/h1-8,13,15-16H
InChIKeyICHXADTUCZNUSG-UHFFFAOYSA-N
MW234.68 g/mol
LogP3.43
Rot. Bonds2

About 4-[chloro(phenyl)methyl]benzene-1,3-diol

4-[chloro(phenyl)methyl]benzene-1,3-diol (PubChem CID 66729340) has the molecular formula C13H11ClO2 and a molecular weight of 234.68 g/mol. Its IUPAC name is 4-[chloro(phenyl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[chloro(phenyl)methyl]benzene-1,3-diol
PubChem CID66729340
Molecular FormulaC13H11ClO2
Molecular Weight234.68 g/mol
Exact Mass234.04
IUPAC Name4-[chloro(phenyl)methyl]benzene-1,3-diol
SMILESOc1ccc(C(Cl)c2ccccc2)c(O)c1
InChIInChI=1S/C13H11ClO2/c14-13(9-4-2-1-3-5-9)11-7-6-10(15)8-12(11)16/h1-8,13,15-16H
InChIKeyICHXADTUCZNUSG-UHFFFAOYSA-N
XLogP3.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-phenylethyl)benzene-1,3-diol
CID 11171903
4-[(1R)-1-phenylethyl]benzene-1,3-diol
CID 139072584
4-[1-[3-[1-(2,4-dihydroxyphenyl)ethyl]phenyl]ethyl]benzene-1,3-diol
CID 148624856
2-[(2,5-dihydroxyphenyl)-phenylmethyl]benzene-1,4-diol
CID 23019022
4-[1-(2,4-dihydroxyphenyl)-2-hydroxyethyl]benzene-1,3-diol
CID 144664585
[chloro(phenyl)methyl]benzene;sulfane
CID 139508334
4-[2-(2,4-dihydroxyphenyl)-1,2-bis(sulfanyl)ethyl]benzene-1,3-diol
CID 23187827
4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol
CID 165348962
4-(1-anilinoethyl)benzene-1,3-diol
CID 43189993
2,4-dibromo-1-[chloro(phenyl)methyl]benzene
CID 107955854
4-bromo-1-[chloro(phenyl)methyl]-2-methylbenzene
CID 63429179
3-[(S)-(chloroamino)-phenylmethyl]phenol
CID 118402185

Frequently Asked Questions

What is the IUPAC name of 4-[chloro(phenyl)methyl]benzene-1,3-diol?
The IUPAC name of 4-[chloro(phenyl)methyl]benzene-1,3-diol (CID 66729340) is 4-[chloro(phenyl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[chloro(phenyl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[chloro(phenyl)methyl]benzene-1,3-diol is Oc1ccc(C(Cl)c2ccccc2)c(O)c1.
What is the InChIKey of 4-[chloro(phenyl)methyl]benzene-1,3-diol?
The InChIKey is ICHXADTUCZNUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2/c14-13(9-4-2-1-3-5-9)11-7-6-10(15)8-12(11)16/h1-8,13,15-16H.
What are the key properties of 4-[chloro(phenyl)methyl]benzene-1,3-diol?
4-[chloro(phenyl)methyl]benzene-1,3-diol has a molecular weight of 234.68 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(phenyl)methyl]benzene-1,3-diol is sourced from PubChem (CID 66729340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).