3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol

C10H12Cl2O2 — CID 171861580

IUPAC3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
SMILESCc1c(Cl)cccc1C(O)C(O)CCl
InChIInChI=1S/C10H12Cl2O2/c1-6-7(3-2-4-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3
InChIKeySCTHOXFDDFYDGU-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.28
Rot. Bonds3

About 3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol

3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol (PubChem CID 171861580) has the molecular formula C10H12Cl2O2 and a molecular weight of 235.11 g/mol. Its IUPAC name is 3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
PubChem CID171861580
Molecular FormulaC10H12Cl2O2
Molecular Weight235.11 g/mol
Exact Mass234.02
IUPAC Name3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
SMILESCc1c(Cl)cccc1C(O)C(O)CCl
InChIInChI=1S/C10H12Cl2O2/c1-6-7(3-2-4-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3
InChIKeySCTHOXFDDFYDGU-UHFFFAOYSA-N
XLogP2.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.28
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

3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
3-chloro-1-(2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171861661
1-(3-chloro-2-methylphenyl)-2-(2,6-dichlorophenyl)ethanol
CID 107103304
1-(3-chloro-2-methylphenyl)prop-2-yn-1-ol
CID 107103388
3-amino-1-(3-chloro-2-methylphenyl)-2-(4-methylphenyl)propan-1-ol
CID 107100511
3-chloro-1-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]propane-1,2-diol
CID 171863421
methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
CID 117305843
(3-chloro-2-methylphenyl)-(2-methylthiophen-3-yl)methanol
CID 107103539
1-(3-chloro-2-methylphenyl)-2-cyclopropylethanol
CID 107103370

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol (CID 171861580) is 3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol is Cc1c(Cl)cccc1C(O)C(O)CCl.
What is the InChIKey of 3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol?
The InChIKey is SCTHOXFDDFYDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O2/c1-6-7(3-2-4-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3.
What are the key properties of 3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol?
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol has a molecular weight of 235.11 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol is sourced from PubChem (CID 171861580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).