1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol

C9H9BrCl2O — CID 164892436

IUPAC1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol
SMILESCc1c(Br)cccc1C(O)C(Cl)Cl
InChIInChI=1S/C9H9BrCl2O/c1-5-6(8(13)9(11)12)3-2-4-7(5)10/h2-4,8-9,13H,1H3
InChIKeyWSRXGEQMFWIPBY-UHFFFAOYSA-N
MW283.98 g/mol
LogP3.59
Rot. Bonds2

About 1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol

1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol (PubChem CID 164892436) has the molecular formula C9H9BrCl2O and a molecular weight of 283.98 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol
PubChem CID164892436
Molecular FormulaC9H9BrCl2O
Molecular Weight283.98 g/mol
Exact Mass281.92
IUPAC Name1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol
SMILESCc1c(Br)cccc1C(O)C(Cl)Cl
InChIInChI=1S/C9H9BrCl2O/c1-5-6(8(13)9(11)12)3-2-4-7(5)10/h2-4,8-9,13H,1H3
InChIKeyWSRXGEQMFWIPBY-UHFFFAOYSA-N
XLogP3.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.98
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-methylphenyl)-2-ethylbutan-1-ol
CID 115821876
3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171871303
2-amino-1-(3-bromo-2-methylphenyl)butane-1,4-diol
CID 83925967
(3-bromo-2-methylphenyl)-(3-chlorothiophen-2-yl)methanol
CID 80530211
1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine
CID 105005146
(3-bromo-2-methylphenyl)-pyrimidin-5-ylmethanol
CID 115781608
1-(3-bromo-2-methylphenyl)-3-methylpentan-1-ol
CID 115789330
2,2-dichloro-1-(2-propan-2-ylphenyl)ethanol
CID 164892155
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol
CID 164892735
1-bromo-3-(1-bromopropyl)-2-methylbenzene
CID 130139953
1-(3-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799431

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol (CID 164892436) is 1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol is Cc1c(Br)cccc1C(O)C(Cl)Cl.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol?
The InChIKey is WSRXGEQMFWIPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2O/c1-5-6(8(13)9(11)12)3-2-4-7(5)10/h2-4,8-9,13H,1H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol?
1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol has a molecular weight of 283.98 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol is sourced from PubChem (CID 164892436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).