1-chloro-1-phenoxyethanol

C8H9ClO2 — CID 66681023

IUPAC1-chloro-1-phenoxyethanol
SMILESCC(O)(Cl)Oc1ccccc1
InChIInChI=1S/C8H9ClO2/c1-8(9,10)11-7-5-3-2-4-6-7/h2-6,10H,1H3
InChIKeyVVFYQBFGXTYSMW-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.97
Rot. Bonds2

About 1-chloro-1-phenoxyethanol

1-chloro-1-phenoxyethanol (PubChem CID 66681023) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 1-chloro-1-phenoxyethanol.

Molecular Properties

Compound Name1-chloro-1-phenoxyethanol
PubChem CID66681023
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name1-chloro-1-phenoxyethanol
SMILESCC(O)(Cl)Oc1ccccc1
InChIInChI=1S/C8H9ClO2/c1-8(9,10)11-7-5-3-2-4-6-7/h2-6,10H,1H3
InChIKeyVVFYQBFGXTYSMW-UHFFFAOYSA-N
XLogP1.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol
CID 175162598
3-chloro-2-phenoxybutan-2-ol
CID 154389199
phenoxybenzene;propane-2,2-diol
CID 174556232
methyl 2-chloro-2-phenoxypropanoate
CID 21294963
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
2-iodopropan-2-yloxybenzene
CID 147876431
3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol
CID 141301187
methyl 2-hydroxy-2-phenoxypropanoate
CID 67592988
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
1,2,2-trichloro-2-phenoxyethanol
CID 70373025
1-(azetidin-1-yl)-1-phenoxyethanol
CID 175949071

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-phenoxyethanol?
The IUPAC name of 1-chloro-1-phenoxyethanol (CID 66681023) is 1-chloro-1-phenoxyethanol.
What is the SMILES notation for 1-chloro-1-phenoxyethanol?
The canonical SMILES for 1-chloro-1-phenoxyethanol is CC(O)(Cl)Oc1ccccc1.
What is the InChIKey of 1-chloro-1-phenoxyethanol?
The InChIKey is VVFYQBFGXTYSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-8(9,10)11-7-5-3-2-4-6-7/h2-6,10H,1H3.
What are the key properties of 1-chloro-1-phenoxyethanol?
1-chloro-1-phenoxyethanol has a molecular weight of 172.61 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-phenoxyethanol is sourced from PubChem (CID 66681023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).