1-[4-(chloromethyl)phenyl]ethane-1,2-diol

C9H11ClO2 — CID 88977117

IUPAC1-[4-(chloromethyl)phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(CCl)cc1
InChIInChI=1S/C9H11ClO2/c10-5-7-1-3-8(4-2-7)9(12)6-11/h1-4,9,11-12H,5-6H2
InChIKeyJFTGDCGAUVOFPT-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.45
Rot. Bonds3

About 1-[4-(chloromethyl)phenyl]ethane-1,2-diol

1-[4-(chloromethyl)phenyl]ethane-1,2-diol (PubChem CID 88977117) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is 1-[4-(chloromethyl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-(chloromethyl)phenyl]ethane-1,2-diol
PubChem CID88977117
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name1-[4-(chloromethyl)phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(CCl)cc1
InChIInChI=1S/C9H11ClO2/c10-5-7-1-3-8(4-2-7)9(12)6-11/h1-4,9,11-12H,5-6H2
InChIKeyJFTGDCGAUVOFPT-UHFFFAOYSA-N
XLogP1.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(chloromethyl)phenyl]ethane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(chloromethyl)phenyl]propan-1-ol
CID 18423117
1-[4-(chloromethyl)phenyl]ethanol
CID 12600511
1-[4-(1-hydroxyethyl)phenyl]ethane-1,2-diol
CID 117279181
4-[4-(chloromethyl)phenyl]-2,2-dimethyl-1,3-dioxolane;(1R)-1-[4-(chloromethyl)phenyl]ethane-1,2-diol;2-methoxy-2-methylpropane
CID 158553920
2-chloro-1-[4-(2-chloroethyl)phenyl]ethanol
CID 54350768
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
4-[4-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898697
(1R)-1-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 71416199
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
CID 73129063
1-(3,4-diaminophenyl)ethane-1,2-diol
CID 91166316
1-(3,4-difluorophenyl)ethane-1,2-diol
CID 71469386

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)phenyl]ethane-1,2-diol?
The IUPAC name of 1-[4-(chloromethyl)phenyl]ethane-1,2-diol (CID 88977117) is 1-[4-(chloromethyl)phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[4-(chloromethyl)phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[4-(chloromethyl)phenyl]ethane-1,2-diol is OCC(O)c1ccc(CCl)cc1.
What is the InChIKey of 1-[4-(chloromethyl)phenyl]ethane-1,2-diol?
The InChIKey is JFTGDCGAUVOFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c10-5-7-1-3-8(4-2-7)9(12)6-11/h1-4,9,11-12H,5-6H2.
What are the key properties of 1-[4-(chloromethyl)phenyl]ethane-1,2-diol?
1-[4-(chloromethyl)phenyl]ethane-1,2-diol has a molecular weight of 186.64 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 88977117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).