chloro-(3,4,5-trichloro-2-methylphenyl)methanediol

C8H6Cl4O2 — CID 54304998

IUPACchloro-(3,4,5-trichloro-2-methylphenyl)methanediol
SMILESCc1c(C(O)(O)Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl4O2/c1-3-4(8(12,13)14)2-5(9)7(11)6(3)10/h2,13-14H,1H3
InChIKeySGWISZAADLKRBV-UHFFFAOYSA-N
MW275.95 g/mol
LogP3.29
Rot. Bonds1

About chloro-(3,4,5-trichloro-2-methylphenyl)methanediol

chloro-(3,4,5-trichloro-2-methylphenyl)methanediol (PubChem CID 54304998) has the molecular formula C8H6Cl4O2 and a molecular weight of 275.95 g/mol. Its IUPAC name is chloro-(3,4,5-trichloro-2-methylphenyl)methanediol.

Molecular Properties

Compound Namechloro-(3,4,5-trichloro-2-methylphenyl)methanediol
PubChem CID54304998
Molecular FormulaC8H6Cl4O2
Molecular Weight275.95 g/mol
Exact Mass273.91
IUPAC Namechloro-(3,4,5-trichloro-2-methylphenyl)methanediol
SMILESCc1c(C(O)(O)Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl4O2/c1-3-4(8(12,13)14)2-5(9)7(11)6(3)10/h2,13-14H,1H3
InChIKeySGWISZAADLKRBV-UHFFFAOYSA-N
XLogP3.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.95
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro-(3,4,5-trichloro-2-methylphenyl)methanediol?
The IUPAC name of chloro-(3,4,5-trichloro-2-methylphenyl)methanediol (CID 54304998) is chloro-(3,4,5-trichloro-2-methylphenyl)methanediol.
What is the SMILES notation for chloro-(3,4,5-trichloro-2-methylphenyl)methanediol?
The canonical SMILES for chloro-(3,4,5-trichloro-2-methylphenyl)methanediol is Cc1c(C(O)(O)Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of chloro-(3,4,5-trichloro-2-methylphenyl)methanediol?
The InChIKey is SGWISZAADLKRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl4O2/c1-3-4(8(12,13)14)2-5(9)7(11)6(3)10/h2,13-14H,1H3.
What are the key properties of chloro-(3,4,5-trichloro-2-methylphenyl)methanediol?
chloro-(3,4,5-trichloro-2-methylphenyl)methanediol has a molecular weight of 275.95 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(3,4,5-trichloro-2-methylphenyl)methanediol is sourced from PubChem (CID 54304998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).