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

C10H13ClO2 — CID 171861461

IUPAC3-chloro-1-(2-methylphenyl)propane-1,2-diol
SMILESCc1ccccc1C(O)C(O)CCl
InChIInChI=1S/C10H13ClO2/c1-7-4-2-3-5-8(7)10(13)9(12)6-11/h2-5,9-10,12-13H,6H2,1H3
InChIKeyGRMZKFFRQZWKNJ-UHFFFAOYSA-N
MW200.66 g/mol
LogP1.63
Rot. Bonds3

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

3-chloro-1-(2-methylphenyl)propane-1,2-diol (PubChem CID 171861461) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is 3-chloro-1-(2-methylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(2-methylphenyl)propane-1,2-diol
PubChem CID171861461
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name3-chloro-1-(2-methylphenyl)propane-1,2-diol
SMILESCc1ccccc1C(O)C(O)CCl
InChIInChI=1S/C10H13ClO2/c1-7-4-2-3-5-8(7)10(13)9(12)6-11/h2-5,9-10,12-13H,6H2,1H3
InChIKeyGRMZKFFRQZWKNJ-UHFFFAOYSA-N
XLogP1.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 51.63
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-(2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171861661
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol
CID 171862593
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
CID 171861581
3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol
CID 171861659
3-chloro-1-[2-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 171861982
2-(3-chloro-1,2-dihydroxypropyl)benzonitrile
CID 171861777
3-chloro-1-[2-(methylsulfonylmethyl)phenyl]propane-1,2-diol
CID 171862580
3-(3-chloro-1,2-dihydroxypropyl)-4-methylbenzaldehyde
CID 171861977
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335
(1R)-1-(2-methylphenyl)propan-1-ol
CID 10964682

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-methylphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(2-methylphenyl)propane-1,2-diol (CID 171861461) is 3-chloro-1-(2-methylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(2-methylphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(2-methylphenyl)propane-1,2-diol is Cc1ccccc1C(O)C(O)CCl.
What is the InChIKey of 3-chloro-1-(2-methylphenyl)propane-1,2-diol?
The InChIKey is GRMZKFFRQZWKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-7-4-2-3-5-8(7)10(13)9(12)6-11/h2-5,9-10,12-13H,6H2,1H3.
What are the key properties of 3-chloro-1-(2-methylphenyl)propane-1,2-diol?
3-chloro-1-(2-methylphenyl)propane-1,2-diol has a molecular weight of 200.66 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-methylphenyl)propane-1,2-diol is sourced from PubChem (CID 171861461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).