1,2,2-trichloro-2-phenoxyethanol

C8H7Cl3O2 — CID 70373025

IUPAC1,2,2-trichloro-2-phenoxyethanol
SMILESOC(Cl)C(Cl)(Cl)Oc1ccccc1
InChIInChI=1S/C8H7Cl3O2/c9-7(12)8(10,11)13-6-4-2-1-3-5-6/h1-5,7,12H
InChIKeyRTPXIUAURIJCJV-UHFFFAOYSA-N
MW241.50 g/mol
LogP2.75
Rot. Bonds3

About 1,2,2-trichloro-2-phenoxyethanol

1,2,2-trichloro-2-phenoxyethanol (PubChem CID 70373025) has the molecular formula C8H7Cl3O2 and a molecular weight of 241.50 g/mol. Its IUPAC name is 1,2,2-trichloro-2-phenoxyethanol.

Molecular Properties

Compound Name1,2,2-trichloro-2-phenoxyethanol
PubChem CID70373025
Molecular FormulaC8H7Cl3O2
Molecular Weight241.50 g/mol
Exact Mass239.95
IUPAC Name1,2,2-trichloro-2-phenoxyethanol
SMILESOC(Cl)C(Cl)(Cl)Oc1ccccc1
InChIInChI=1S/C8H7Cl3O2/c9-7(12)8(10,11)13-6-4-2-1-3-5-6/h1-5,7,12H
InChIKeyRTPXIUAURIJCJV-UHFFFAOYSA-N
XLogP2.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-phenoxyethanol
CID 66681023
dichloro-hydroxy-phenoxyphosphanium
CID 23414991
3-chloro-2-phenoxybutan-2-ol
CID 154389199
propan-2-ol;trifluoromethoxybenzene
CID 161029707
3-hydroxy-2-phenoxy-2-phenylbutanedioic acid
CID 70563438
triiodomethoxybenzene
CID 70252618
3,3,3-tribromo-1-chloro-1-phenoxypropan-1-ol
CID 141301187
CID 19966540
CID 19966540
chloroform;1-phenoxyethanol
CID 160851082
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
3-methyl-3-phenoxypentane-1,2-diol
CID 174459303

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trichloro-2-phenoxyethanol?
The IUPAC name of 1,2,2-trichloro-2-phenoxyethanol (CID 70373025) is 1,2,2-trichloro-2-phenoxyethanol.
What is the SMILES notation for 1,2,2-trichloro-2-phenoxyethanol?
The canonical SMILES for 1,2,2-trichloro-2-phenoxyethanol is OC(Cl)C(Cl)(Cl)Oc1ccccc1.
What is the InChIKey of 1,2,2-trichloro-2-phenoxyethanol?
The InChIKey is RTPXIUAURIJCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O2/c9-7(12)8(10,11)13-6-4-2-1-3-5-6/h1-5,7,12H.
What are the key properties of 1,2,2-trichloro-2-phenoxyethanol?
1,2,2-trichloro-2-phenoxyethanol has a molecular weight of 241.50 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trichloro-2-phenoxyethanol is sourced from PubChem (CID 70373025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).